├── .github └── workflows │ └── build-deploy.yml ├── .gitignore ├── .idea ├── libraries │ └── R_User_Library.xml ├── shelf │ ├── Uncommitted_changes_before_Checkout_at_9_5_23,_11_19_AM_[Default_Changelist] │ │ └── shelved.patch │ └── Uncommitted_changes_before_Checkout_at_9_5_23,_11_19_AM_[Default_Changelist]1 │ │ └── shelved.patch └── vcs.xml ├── CHANGELOG.md ├── CITATION.cff ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── config ├── FW_config.yaml ├── config.ini ├── db.json ├── my_fworker.yaml ├── my_launchpad.yaml └── my_qadapter.yaml ├── docs ├── .nojekyll ├── Makefile ├── index.html ├── make.bat ├── requirements.txt └── source │ ├── _downloads │ └── esp_tutorial.py │ ├── _static │ ├── LICENSE.rst │ ├── analysis.png │ ├── convergence.png │ ├── document.png │ ├── full_logo.png │ ├── logo.png │ ├── mispr_citation.bib │ ├── nmr_citation.bib │ ├── overview.png │ ├── style.css │ ├── summary.jpeg │ └── workflow.png │ ├── changelog.rst │ ├── citing.rst │ ├── conf.py │ ├── index.rst │ ├── installation │ ├── configuration.rst │ ├── dependencies.rst │ ├── index.rst │ └── test.rst │ ├── keywords.rst │ ├── license.rst │ ├── mispr.common.rst │ ├── mispr.gaussian.firetasks.rst │ ├── mispr.gaussian.fireworks.rst │ ├── mispr.gaussian.rst │ ├── mispr.gaussian.utilities.rst │ ├── mispr.gaussian.workflows.base.rst │ ├── mispr.gaussian.workflows.rst │ ├── mispr.hybrid.firetasks.rst │ ├── mispr.hybrid.rst │ ├── mispr.hybrid.workflows.rst │ ├── mispr.lammps.firetasks.rst │ ├── mispr.lammps.fireworks.rst │ ├── mispr.lammps.rst │ ├── mispr.lammps.tests.rst │ ├── mispr.lammps.utilities.rst │ ├── mispr.lammps.workflows.rst │ ├── mispr.rst │ ├── modules.rst │ ├── overview.rst │ ├── resources │ ├── faq.rst │ └── resources.rst │ └── workflows │ ├── basics.rst │ ├── custom.rst │ ├── supported.rst │ └── tutorials.rst ├── mispr ├── __init__.py ├── common │ ├── __init__.py │ └── pubchem.py ├── gaussian │ ├── __init__.py │ ├── data │ │ ├── h_pot.bib │ │ ├── li_pot.bib │ │ └── mg_pot.bib │ ├── database.py │ ├── defaults.py │ ├── firetasks │ │ ├── __init__.py │ │ ├── geo_transformation.py │ │ ├── parse_outputs.py │ │ ├── run_calc.py │ │ └── write_inputs.py │ ├── fireworks │ │ ├── __init__.py │ │ ├── break_mol.py │ │ └── core.py │ ├── utilities │ │ ├── __init__.py │ │ ├── db_utilities.py │ │ ├── dbdoc.py │ │ ├── files.py │ │ ├── fw_utilities.py │ │ ├── gout.py │ │ ├── inputs.py │ │ ├── metadata.py │ │ ├── misc.py │ │ ├── mol.py │ │ └── rdkit.py │ └── workflows │ │ ├── __init__.py │ │ └── base │ │ ├── __init__.py │ │ ├── bde.py │ │ ├── binding_energy.py │ │ ├── core.py │ │ ├── esp.py │ │ ├── ip_ea.py │ │ └── nmr.py ├── hybrid │ ├── __init__.py │ ├── defaults.py │ ├── firetasks │ │ ├── __init__.py │ │ └── nmr_from_md.py │ └── workflows │ │ ├── __init__.py │ │ ├── core.py │ │ └── nmr.py └── lammps │ ├── __init__.py │ ├── data │ └── masses.json │ ├── database.py │ ├── defaults.py │ ├── firetasks │ ├── __init__.py │ ├── parse_outputs.py │ ├── run.py │ └── write_inputs.py │ ├── fireworks │ ├── __init__.py │ └── core.py │ ├── templates │ ├── emin_gaff │ ├── emin_general │ ├── gaff_tleap │ ├── npt │ └── nvt │ ├── tests │ ├── __init__.py │ ├── antechamber.py │ ├── base_test.py │ ├── control.py │ ├── custom_data_workflow.py │ ├── data.py │ ├── database │ │ ├── delete_data.py │ │ ├── first_connection.py │ │ ├── insert_one.py │ │ ├── operators-compound_queries.py │ │ ├── query_data.py │ │ ├── read_data.py │ │ └── update_data.py │ ├── electrolyte_wf.py │ ├── esp_to_ff_dict_custom.py │ ├── esp_to_ff_dict_function.py │ ├── liquid_wf_local.py │ ├── parmchk.py │ ├── prmtop.py │ ├── run_lammps.py │ ├── test_files │ │ ├── Na.pdb │ │ ├── SPC_E.pdb │ │ ├── analysis │ │ │ ├── complex.data │ │ │ ├── d__diff.txt │ │ │ ├── diffusion.csv │ │ │ ├── in.emin_complex.lammpsin │ │ │ ├── n__diff.txt │ │ │ ├── o__diff.txt │ │ │ ├── rdf.csv │ │ │ └── w__diff.txt │ │ ├── antechamber │ │ │ └── dhps.esp │ │ ├── control │ │ │ ├── case_1.lammpsin │ │ │ ├── case_2.lammpsin │ │ │ ├── case_2_npt.lammpsin │ │ │ ├── case_2_npt_group_list.lammpsin │ │ │ └── case_3.lammpsin │ │ ├── data │ │ │ ├── H2O2.prmtop │ │ │ ├── H5C12SN2O5.prmtop │ │ │ ├── H5C12SN2O5 │ │ │ │ ├── ff.json │ │ │ │ ├── leap.log │ │ │ │ └── tleap.in │ │ │ ├── Na.pdb │ │ │ ├── SPC_E.pdb │ │ │ ├── complex.data │ │ │ ├── complex_from_concentration.data │ │ │ ├── custom_workflow │ │ │ │ ├── ANTECHAMBER.ESP │ │ │ │ ├── ANTECHAMBER_AC.AC │ │ │ │ ├── ANTECHAMBER_AC.AC0 │ │ │ │ ├── ANTECHAMBER_BOND_TYPE.AC │ │ │ │ ├── ANTECHAMBER_BOND_TYPE.AC0 │ │ │ │ ├── ANTECHAMBER_RESP.AC │ │ │ │ ├── ANTECHAMBER_RESP1.IN │ │ │ │ ├── ANTECHAMBER_RESP1.OUT │ │ │ │ ├── ANTECHAMBER_RESP2.IN │ │ │ │ ├── ANTECHAMBER_RESP2.OUT │ │ │ │ ├── ATOMTYPE.INF │ │ │ │ ├── H2O2.frcmod │ │ │ │ ├── H2O2.inpcrd │ │ │ │ ├── H2O2.mol2 │ │ │ │ ├── H2O2.prmtop │ │ │ │ ├── H5C12SN2O5.frcmod │ │ │ │ ├── H5C12SN2O5.inpcrd │ │ │ │ ├── H5C12SN2O5.mol2 │ │ │ │ ├── H5C12SN2O5.prmtop │ │ │ │ ├── Na.pdb │ │ │ │ ├── SPC_E.pdb │ │ │ │ ├── dhps.esp │ │ │ │ ├── dhps.out │ │ │ │ ├── esout │ │ │ │ ├── leap.log │ │ │ │ ├── oh.esp │ │ │ │ ├── oh.out │ │ │ │ ├── packed.xyz │ │ │ │ ├── punch │ │ │ │ ├── qout │ │ │ │ └── tleap.in │ │ │ ├── dhps.out │ │ │ ├── emin │ │ │ │ ├── complex.lammpsin │ │ │ │ └── run_file.json │ │ │ ├── melt │ │ │ │ ├── complex.lammpsin │ │ │ │ └── run_file.json │ │ │ ├── npt │ │ │ │ ├── complex.lammpsin │ │ │ │ └── run_file.json │ │ │ ├── nvt_0-20 │ │ │ │ ├── complex.lammpsin │ │ │ │ └── run_file.json │ │ │ ├── nvt_20-40 │ │ │ │ ├── complex.lammpsin │ │ │ │ └── run_file.json │ │ │ ├── oh.out │ │ │ ├── packed.xyz │ │ │ └── quench │ │ │ │ ├── complex.lammpsin │ │ │ │ └── run_file.json │ │ ├── dhps.esp │ │ ├── dhps.frcmod │ │ ├── dhps.inpcrd │ │ ├── dhps.mol2 │ │ ├── dhps.out │ │ ├── dhps.prmtop │ │ ├── esp_to_data │ │ │ ├── H2O2 │ │ │ │ ├── H2O2.frcmod │ │ │ │ ├── H2O2.inpcrd │ │ │ │ ├── H2O2.mol2 │ │ │ │ ├── H2O2.prmtop │ │ │ │ ├── oh.esp │ │ │ │ └── tleap.in │ │ │ ├── H5C12SN2O5 │ │ │ │ ├── H5C12SN2O5.frcmod │ │ │ │ ├── H5C12SN2O5.inpcrd │ │ │ │ ├── H5C12SN2O5.mol2 │ │ │ │ ├── H5C12SN2O5.prmtop │ │ │ │ ├── dhps.esp │ │ │ │ └── tleap.in │ │ │ ├── Na.pdb │ │ │ ├── SPC_E.pdb │ │ │ ├── complex_from_concentration.data │ │ │ ├── dhps.esp │ │ │ ├── dhps.out │ │ │ ├── oh.esp │ │ │ └── oh.out │ │ ├── leap.log │ │ ├── liquid_workflow │ │ │ ├── Na.pdb │ │ │ ├── SPC_E.pdb │ │ │ ├── dhps.esp │ │ │ ├── dhps.out │ │ │ ├── oh.esp │ │ │ └── oh.out │ │ ├── oh.esp │ │ ├── oh.out │ │ ├── parmchk │ │ │ ├── dhps.frcmod │ │ │ └── dhps.mol2 │ │ ├── prmtop │ │ │ ├── Na.pdb │ │ │ ├── SPC_E.pdb │ │ │ ├── dhps.out │ │ │ └── dhps.prmtop │ │ ├── run_lammps │ │ │ ├── test.lammpsin │ │ │ └── test_npt.lammpsin │ │ ├── tleap.in │ │ └── tleap │ │ │ ├── dhps.frcmod │ │ │ ├── dhps.inpcrd │ │ │ ├── dhps.mol2 │ │ │ ├── dhps.prmtop │ │ │ └── tleap.in │ └── tleap.py │ ├── utilities │ ├── __init__.py │ ├── opls.py │ └── utilities.py │ └── workflows │ ├── __init__.py │ └── base.py └── pyproject.toml /.github/workflows/build-deploy.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/.github/workflows/build-deploy.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/.gitignore -------------------------------------------------------------------------------- /.idea/libraries/R_User_Library.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/.idea/libraries/R_User_Library.xml -------------------------------------------------------------------------------- /.idea/shelf/Uncommitted_changes_before_Checkout_at_9_5_23,_11_19_AM_[Default_Changelist]/shelved.patch: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/.idea/shelf/Uncommitted_changes_before_Checkout_at_9_5_23,_11_19_AM_[Default_Changelist]/shelved.patch -------------------------------------------------------------------------------- /.idea/shelf/Uncommitted_changes_before_Checkout_at_9_5_23,_11_19_AM_[Default_Changelist]1/shelved.patch: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /.idea/vcs.xml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/.idea/vcs.xml -------------------------------------------------------------------------------- /CHANGELOG.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/CHANGELOG.md -------------------------------------------------------------------------------- /CITATION.cff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/CITATION.cff -------------------------------------------------------------------------------- /CONTRIBUTING.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/CONTRIBUTING.md -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/README.md -------------------------------------------------------------------------------- /config/FW_config.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/config/FW_config.yaml -------------------------------------------------------------------------------- /config/config.ini: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/config/config.ini -------------------------------------------------------------------------------- /config/db.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/config/db.json -------------------------------------------------------------------------------- /config/my_fworker.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/config/my_fworker.yaml -------------------------------------------------------------------------------- /config/my_launchpad.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/config/my_launchpad.yaml -------------------------------------------------------------------------------- /config/my_qadapter.yaml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/config/my_qadapter.yaml -------------------------------------------------------------------------------- /docs/.nojekyll: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/Makefile -------------------------------------------------------------------------------- /docs/index.html: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/index.html -------------------------------------------------------------------------------- /docs/make.bat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/make.bat -------------------------------------------------------------------------------- /docs/requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/requirements.txt -------------------------------------------------------------------------------- /docs/source/_downloads/esp_tutorial.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_downloads/esp_tutorial.py -------------------------------------------------------------------------------- /docs/source/_static/LICENSE.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/LICENSE.rst -------------------------------------------------------------------------------- /docs/source/_static/analysis.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/analysis.png -------------------------------------------------------------------------------- /docs/source/_static/convergence.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/convergence.png -------------------------------------------------------------------------------- /docs/source/_static/document.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/document.png -------------------------------------------------------------------------------- /docs/source/_static/full_logo.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/full_logo.png -------------------------------------------------------------------------------- /docs/source/_static/logo.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/logo.png -------------------------------------------------------------------------------- /docs/source/_static/mispr_citation.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/mispr_citation.bib -------------------------------------------------------------------------------- /docs/source/_static/nmr_citation.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/nmr_citation.bib -------------------------------------------------------------------------------- /docs/source/_static/overview.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/overview.png -------------------------------------------------------------------------------- /docs/source/_static/style.css: -------------------------------------------------------------------------------- 1 | .mermaid text { 2 | font-size: 90%; 3 | } 4 | -------------------------------------------------------------------------------- /docs/source/_static/summary.jpeg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/summary.jpeg -------------------------------------------------------------------------------- /docs/source/_static/workflow.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/_static/workflow.png -------------------------------------------------------------------------------- /docs/source/changelog.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/changelog.rst -------------------------------------------------------------------------------- /docs/source/citing.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/citing.rst -------------------------------------------------------------------------------- /docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/conf.py -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/index.rst -------------------------------------------------------------------------------- /docs/source/installation/configuration.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/installation/configuration.rst -------------------------------------------------------------------------------- /docs/source/installation/dependencies.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/installation/dependencies.rst -------------------------------------------------------------------------------- /docs/source/installation/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/installation/index.rst -------------------------------------------------------------------------------- /docs/source/installation/test.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/installation/test.rst -------------------------------------------------------------------------------- /docs/source/keywords.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/keywords.rst -------------------------------------------------------------------------------- /docs/source/license.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/license.rst -------------------------------------------------------------------------------- /docs/source/mispr.common.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.common.rst -------------------------------------------------------------------------------- /docs/source/mispr.gaussian.firetasks.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.gaussian.firetasks.rst -------------------------------------------------------------------------------- /docs/source/mispr.gaussian.fireworks.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.gaussian.fireworks.rst -------------------------------------------------------------------------------- /docs/source/mispr.gaussian.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.gaussian.rst -------------------------------------------------------------------------------- /docs/source/mispr.gaussian.utilities.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.gaussian.utilities.rst -------------------------------------------------------------------------------- /docs/source/mispr.gaussian.workflows.base.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.gaussian.workflows.base.rst -------------------------------------------------------------------------------- /docs/source/mispr.gaussian.workflows.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.gaussian.workflows.rst -------------------------------------------------------------------------------- /docs/source/mispr.hybrid.firetasks.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.hybrid.firetasks.rst -------------------------------------------------------------------------------- /docs/source/mispr.hybrid.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.hybrid.rst -------------------------------------------------------------------------------- /docs/source/mispr.hybrid.workflows.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.hybrid.workflows.rst -------------------------------------------------------------------------------- /docs/source/mispr.lammps.firetasks.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.lammps.firetasks.rst -------------------------------------------------------------------------------- /docs/source/mispr.lammps.fireworks.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.lammps.fireworks.rst -------------------------------------------------------------------------------- /docs/source/mispr.lammps.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.lammps.rst -------------------------------------------------------------------------------- /docs/source/mispr.lammps.tests.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.lammps.tests.rst -------------------------------------------------------------------------------- /docs/source/mispr.lammps.utilities.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.lammps.utilities.rst -------------------------------------------------------------------------------- /docs/source/mispr.lammps.workflows.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.lammps.workflows.rst -------------------------------------------------------------------------------- /docs/source/mispr.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/mispr.rst -------------------------------------------------------------------------------- /docs/source/modules.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/modules.rst -------------------------------------------------------------------------------- /docs/source/overview.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/overview.rst -------------------------------------------------------------------------------- /docs/source/resources/faq.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/resources/faq.rst -------------------------------------------------------------------------------- /docs/source/resources/resources.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/resources/resources.rst -------------------------------------------------------------------------------- /docs/source/workflows/basics.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/workflows/basics.rst -------------------------------------------------------------------------------- /docs/source/workflows/custom.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/workflows/custom.rst -------------------------------------------------------------------------------- /docs/source/workflows/supported.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/workflows/supported.rst -------------------------------------------------------------------------------- /docs/source/workflows/tutorials.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/docs/source/workflows/tutorials.rst -------------------------------------------------------------------------------- /mispr/__init__.py: -------------------------------------------------------------------------------- 1 | __version__ = "0.0.4" -------------------------------------------------------------------------------- /mispr/common/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/common/pubchem.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/common/pubchem.py -------------------------------------------------------------------------------- /mispr/gaussian/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/gaussian/data/h_pot.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/data/h_pot.bib -------------------------------------------------------------------------------- /mispr/gaussian/data/li_pot.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/data/li_pot.bib -------------------------------------------------------------------------------- /mispr/gaussian/data/mg_pot.bib: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/data/mg_pot.bib -------------------------------------------------------------------------------- /mispr/gaussian/database.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/database.py -------------------------------------------------------------------------------- /mispr/gaussian/defaults.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/defaults.py -------------------------------------------------------------------------------- /mispr/gaussian/firetasks/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/gaussian/firetasks/geo_transformation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/firetasks/geo_transformation.py -------------------------------------------------------------------------------- /mispr/gaussian/firetasks/parse_outputs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/firetasks/parse_outputs.py -------------------------------------------------------------------------------- /mispr/gaussian/firetasks/run_calc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/firetasks/run_calc.py -------------------------------------------------------------------------------- /mispr/gaussian/firetasks/write_inputs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/firetasks/write_inputs.py -------------------------------------------------------------------------------- /mispr/gaussian/fireworks/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/gaussian/fireworks/break_mol.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/fireworks/break_mol.py -------------------------------------------------------------------------------- /mispr/gaussian/fireworks/core.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/fireworks/core.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/gaussian/utilities/db_utilities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/db_utilities.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/dbdoc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/dbdoc.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/files.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/files.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/fw_utilities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/fw_utilities.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/gout.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/gout.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/inputs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/inputs.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/metadata.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/metadata.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/misc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/misc.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/mol.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/mol.py -------------------------------------------------------------------------------- /mispr/gaussian/utilities/rdkit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/utilities/rdkit.py -------------------------------------------------------------------------------- /mispr/gaussian/workflows/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/bde.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/workflows/base/bde.py -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/binding_energy.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/workflows/base/binding_energy.py -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/core.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/workflows/base/core.py -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/esp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/workflows/base/esp.py -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/ip_ea.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/workflows/base/ip_ea.py -------------------------------------------------------------------------------- /mispr/gaussian/workflows/base/nmr.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/gaussian/workflows/base/nmr.py -------------------------------------------------------------------------------- /mispr/hybrid/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/hybrid/defaults.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/hybrid/defaults.py -------------------------------------------------------------------------------- /mispr/hybrid/firetasks/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/hybrid/firetasks/nmr_from_md.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/hybrid/firetasks/nmr_from_md.py -------------------------------------------------------------------------------- /mispr/hybrid/workflows/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/hybrid/workflows/core.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/hybrid/workflows/core.py -------------------------------------------------------------------------------- /mispr/hybrid/workflows/nmr.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/hybrid/workflows/nmr.py -------------------------------------------------------------------------------- /mispr/lammps/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/lammps/data/masses.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/data/masses.json -------------------------------------------------------------------------------- /mispr/lammps/database.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/database.py -------------------------------------------------------------------------------- /mispr/lammps/defaults.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/defaults.py -------------------------------------------------------------------------------- /mispr/lammps/firetasks/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/lammps/firetasks/parse_outputs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/firetasks/parse_outputs.py -------------------------------------------------------------------------------- /mispr/lammps/firetasks/run.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/firetasks/run.py -------------------------------------------------------------------------------- /mispr/lammps/firetasks/write_inputs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/firetasks/write_inputs.py -------------------------------------------------------------------------------- /mispr/lammps/fireworks/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/lammps/fireworks/core.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/fireworks/core.py -------------------------------------------------------------------------------- /mispr/lammps/templates/emin_gaff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/templates/emin_gaff -------------------------------------------------------------------------------- /mispr/lammps/templates/emin_general: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/templates/emin_general -------------------------------------------------------------------------------- /mispr/lammps/templates/gaff_tleap: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/templates/gaff_tleap -------------------------------------------------------------------------------- /mispr/lammps/templates/npt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/templates/npt -------------------------------------------------------------------------------- /mispr/lammps/templates/nvt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/templates/nvt -------------------------------------------------------------------------------- /mispr/lammps/tests/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/lammps/tests/antechamber.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/antechamber.py -------------------------------------------------------------------------------- /mispr/lammps/tests/base_test.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/base_test.py -------------------------------------------------------------------------------- /mispr/lammps/tests/control.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/control.py -------------------------------------------------------------------------------- /mispr/lammps/tests/custom_data_workflow.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/custom_data_workflow.py -------------------------------------------------------------------------------- /mispr/lammps/tests/data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/data.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/delete_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/delete_data.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/first_connection.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/first_connection.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/insert_one.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/insert_one.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/operators-compound_queries.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/operators-compound_queries.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/query_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/query_data.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/read_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/read_data.py -------------------------------------------------------------------------------- /mispr/lammps/tests/database/update_data.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/database/update_data.py -------------------------------------------------------------------------------- /mispr/lammps/tests/electrolyte_wf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/electrolyte_wf.py -------------------------------------------------------------------------------- /mispr/lammps/tests/esp_to_ff_dict_custom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/esp_to_ff_dict_custom.py -------------------------------------------------------------------------------- /mispr/lammps/tests/esp_to_ff_dict_function.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/esp_to_ff_dict_function.py -------------------------------------------------------------------------------- /mispr/lammps/tests/liquid_wf_local.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/liquid_wf_local.py -------------------------------------------------------------------------------- /mispr/lammps/tests/parmchk.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/parmchk.py -------------------------------------------------------------------------------- /mispr/lammps/tests/prmtop.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/prmtop.py -------------------------------------------------------------------------------- /mispr/lammps/tests/run_lammps.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/run_lammps.py -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/Na.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/Na.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/SPC_E.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/SPC_E.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/complex.data: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/complex.data -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/d__diff.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/d__diff.txt -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/diffusion.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/diffusion.csv -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/in.emin_complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/in.emin_complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/n__diff.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/n__diff.txt -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/o__diff.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/o__diff.txt -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/rdf.csv: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/rdf.csv -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/analysis/w__diff.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/analysis/w__diff.txt -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/antechamber/dhps.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/antechamber/dhps.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/control/case_1.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/control/case_1.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/control/case_2.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/control/case_2.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/control/case_2_npt.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/control/case_2_npt.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/control/case_2_npt_group_list.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/control/case_2_npt_group_list.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/control/case_3.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/control/case_3.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/H2O2.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/H2O2.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/H5C12SN2O5.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/H5C12SN2O5.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/H5C12SN2O5/ff.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/H5C12SN2O5/ff.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/H5C12SN2O5/leap.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/H5C12SN2O5/leap.log -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/H5C12SN2O5/tleap.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/H5C12SN2O5/tleap.in -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/Na.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/Na.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/SPC_E.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/SPC_E.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/complex.data: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/complex.data -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/complex_from_concentration.data: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/complex_from_concentration.data -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER.ESP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER.ESP -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_AC.AC: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_AC.AC -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_AC.AC0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_AC.AC0 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_BOND_TYPE.AC: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_BOND_TYPE.AC -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_BOND_TYPE.AC0: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_BOND_TYPE.AC0 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP.AC: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP.AC -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP1.IN: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP1.IN -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP1.OUT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP1.OUT -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP2.IN: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP2.IN -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP2.OUT: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP2.OUT -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/ATOMTYPE.INF: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/ATOMTYPE.INF -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H2O2.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H2O2.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H2O2.inpcrd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H2O2.inpcrd -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H2O2.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H2O2.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H2O2.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H2O2.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.inpcrd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.inpcrd -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/Na.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/Na.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/SPC_E.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/SPC_E.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/dhps.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/dhps.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/dhps.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/dhps.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/esout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/esout -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/leap.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/leap.log -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/oh.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/oh.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/oh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/oh.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/packed.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/packed.xyz -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/punch: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/punch -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/qout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/qout -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/custom_workflow/tleap.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/custom_workflow/tleap.in -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/dhps.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/dhps.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/emin/complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/emin/complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/emin/run_file.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/emin/run_file.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/melt/complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/melt/complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/melt/run_file.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/melt/run_file.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/npt/complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/npt/complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/npt/run_file.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/npt/run_file.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/nvt_0-20/complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/nvt_0-20/complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/nvt_0-20/run_file.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/nvt_0-20/run_file.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/nvt_20-40/complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/nvt_20-40/complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/nvt_20-40/run_file.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/nvt_20-40/run_file.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/oh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/oh.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/packed.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/packed.xyz -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/quench/complex.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/quench/complex.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/data/quench/run_file.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/data/quench/run_file.json -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/dhps.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/dhps.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/dhps.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/dhps.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/dhps.inpcrd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/dhps.inpcrd -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/dhps.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/dhps.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/dhps.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/dhps.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/dhps.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/dhps.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.inpcrd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.inpcrd -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H2O2/oh.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H2O2/oh.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H2O2/tleap.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H2O2/tleap.in -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.inpcrd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.inpcrd -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/dhps.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/dhps.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/tleap.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/tleap.in -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/Na.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/Na.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/SPC_E.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/SPC_E.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/complex_from_concentration.data: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/complex_from_concentration.data -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/dhps.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/dhps.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/dhps.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/dhps.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/oh.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/oh.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/esp_to_data/oh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/esp_to_data/oh.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/leap.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/leap.log -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/liquid_workflow/Na.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/liquid_workflow/Na.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/liquid_workflow/SPC_E.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/liquid_workflow/SPC_E.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/liquid_workflow/dhps.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/liquid_workflow/dhps.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/liquid_workflow/dhps.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/liquid_workflow/dhps.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/liquid_workflow/oh.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/liquid_workflow/oh.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/liquid_workflow/oh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/liquid_workflow/oh.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/oh.esp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/oh.esp -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/oh.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/oh.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/parmchk/dhps.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/parmchk/dhps.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/parmchk/dhps.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/parmchk/dhps.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/prmtop/Na.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/prmtop/Na.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/prmtop/SPC_E.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/prmtop/SPC_E.pdb -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/prmtop/dhps.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/prmtop/dhps.out -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/prmtop/dhps.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/prmtop/dhps.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/run_lammps/test.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/run_lammps/test.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/run_lammps/test_npt.lammpsin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/run_lammps/test_npt.lammpsin -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/tleap.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/tleap.in -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/tleap/dhps.frcmod: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/tleap/dhps.frcmod -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/tleap/dhps.inpcrd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/tleap/dhps.inpcrd -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/tleap/dhps.mol2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/tleap/dhps.mol2 -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/tleap/dhps.prmtop: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/tleap/dhps.prmtop -------------------------------------------------------------------------------- /mispr/lammps/tests/test_files/tleap/tleap.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/test_files/tleap/tleap.in -------------------------------------------------------------------------------- /mispr/lammps/tests/tleap.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/tests/tleap.py -------------------------------------------------------------------------------- /mispr/lammps/utilities/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/lammps/utilities/opls.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/utilities/opls.py -------------------------------------------------------------------------------- /mispr/lammps/utilities/utilities.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/utilities/utilities.py -------------------------------------------------------------------------------- /mispr/lammps/workflows/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mispr/lammps/workflows/base.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/mispr/lammps/workflows/base.py -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/molmd/mispr/HEAD/pyproject.toml --------------------------------------------------------------------------------