├── .gitmodules ├── Comp_Chem_Packages ├── README.md ├── lammps_makefiles │ ├── gadi │ │ ├── Makefile.nci │ │ └── build.sh │ ├── monarch_massive │ │ ├── HPC_README.txt │ │ ├── Makefile.trungn.openmpi │ │ ├── Makefile.trungn.openmpi-gpu │ │ └── build.sh │ └── stampede │ │ ├── Makefile.stampede │ │ └── build.sh └── templates │ ├── inputs │ ├── gamess-fmo-fragment-on-bond.inp │ ├── gamess-fmo.inp │ ├── gamess-fmo3-using-monomer-and-dimer-energies.inp │ ├── gamess-opt.inp │ ├── gauss-opt.job │ ├── gaussian_ts_qst3.inp │ └── psi4-spec.inp │ └── job_scripts │ ├── gadi_gamess.job │ ├── gadi_gamess_srs.job │ ├── gadi_gaussian.job │ ├── gadi_orca.job │ ├── gadi_psi.job │ ├── gamess-fmo3-using-monomer-and-dimer-energies.job │ ├── magnus_gms.job │ ├── massive_gauss.job │ ├── massive_gms.job │ ├── massive_orca.job │ ├── massive_psi.job │ ├── monarch_gauss.job │ ├── monarch_gms.job │ ├── monarch_orca.job │ ├── monarch_psi.job │ ├── raijin_gauss.job │ ├── raijin_gms.job │ ├── raijin_psi.job │ ├── stampede_gauss.job │ ├── stampede_gms.job │ ├── stampede_orca.job │ └── stampede_psi.job ├── Databases └── IL174 │ └── geometries │ ├── c1mim-bf4-p1.xyz │ ├── c1mim-br-p1.xyz │ ├── c1mim-br-p2.xyz │ ├── c1mim-cl-p1.xyz │ ├── c1mim-cl-p2.xyz │ ├── c1mim-dca-p1.xyz │ ├── c1mim-dca-p2.xyz │ ├── c1mim-mes-p1.xyz │ ├── c1mim-ntf2-p1.xyz │ ├── c1mim-ntf2-p2.xyz │ ├── c1mim-ntf2-p3.xyz │ ├── c1mim-pf6-p1.xyz │ ├── c1mim-tos-p1.xyz │ ├── c1mpyr-bf4-p1.xyz │ ├── c1mpyr-bf4-p2.xyz │ ├── c1mpyr-br-p1.xyz │ ├── c1mpyr-br-p2.xyz │ ├── c1mpyr-cl-p1.xyz │ ├── c1mpyr-cl-p2.xyz │ ├── c1mpyr-dca-p1.xyz │ ├── c1mpyr-dca-p2.xyz │ ├── c1mpyr-dca-p3.xyz │ ├── c1mpyr-dca-p4.xyz │ ├── c1mpyr-mes-p1.xyz │ ├── c1mpyr-mes-p2.xyz │ ├── c1mpyr-ntf2-p1.xyz │ ├── c1mpyr-ntf2-p2.xyz │ ├── c1mpyr-ntf2-p3.xyz │ ├── c1mpyr-ntf2-p5.xyz │ ├── c1mpyr-pf6-p1.xyz │ ├── c1mpyr-pf6-p2.xyz │ ├── c1mpyr-tos-p1.xyz │ ├── c1mpyr-tos-p2.xyz │ ├── c2mim-bf4-p1.xyz │ ├── c2mim-bf4-p2.xyz │ ├── c2mim-br-p1.xyz │ ├── c2mim-br-p2.xyz │ ├── c2mim-br-p3.xyz │ ├── c2mim-br-p4.xyz │ ├── c2mim-cl-p1.xyz │ ├── c2mim-cl-p2.xyz │ ├── c2mim-cl-p3.xyz │ ├── c2mim-cl-p4.xyz │ ├── c2mim-dca-p1.xyz │ ├── c2mim-dca-p2.xyz │ ├── c2mim-dca-p3.xyz │ ├── c2mim-dca-p4.xyz │ ├── c2mim-dca-p5.xyz │ ├── c2mim-dca-p6.xyz │ ├── c2mim-mes-p1.xyz │ ├── c2mim-mes-p2.xyz │ ├── c2mim-ntf2-p1.xyz │ ├── c2mim-ntf2-p2.xyz │ ├── c2mim-ntf2-p3.xyz │ ├── c2mim-ntf2-p4.xyz │ ├── c2mim-pf6-p1.xyz │ ├── c2mim-pf6-p2.xyz │ ├── c2mim-tos-p1.xyz │ ├── c2mim-tos-p2.xyz │ ├── c2mpyr-bf4-p1.xyz │ ├── c2mpyr-bf4-p2.xyz │ ├── c2mpyr-bf4-p3.xyz │ ├── c2mpyr-br-p1.xyz │ ├── c2mpyr-br-p2.xyz │ ├── c2mpyr-br-p3.xyz │ ├── c2mpyr-cl-p1.xyz │ ├── c2mpyr-cl-p2.xyz │ ├── c2mpyr-cl-p3.xyz │ ├── c2mpyr-dca-p1.xyz │ ├── c2mpyr-dca-p2.xyz │ ├── c2mpyr-dca-p3.xyz │ ├── c2mpyr-mes-p1.xyz │ ├── c2mpyr-mes-p2.xyz │ ├── c2mpyr-mes-p3.xyz │ ├── c2mpyr-ntf2-p1.xyz │ ├── c2mpyr-ntf2-p2.xyz │ ├── c2mpyr-ntf2-p3.xyz │ ├── c2mpyr-ntf2-p4.xyz │ ├── c2mpyr-ntf2-p5.xyz │ ├── c2mpyr-ntf2-p6.xyz │ ├── c2mpyr-pf6-p1.xyz │ ├── c2mpyr-pf6-p2.xyz │ ├── c2mpyr-pf6-p3.xyz │ ├── c2mpyr-tos-p1.xyz │ ├── c2mpyr-tos-p2.xyz │ ├── c3mim-bf4-p1.xyz │ ├── c3mim-bf4-p2.xyz │ ├── c3mim-br-p1.xyz │ ├── c3mim-br-p2.xyz │ ├── c3mim-br-p3.xyz │ ├── c3mim-br-p4.xyz │ ├── c3mim-cl-p1.xyz │ ├── c3mim-cl-p2.xyz │ ├── c3mim-cl-p3.xyz │ ├── c3mim-cl-p4.xyz │ ├── c3mim-dca-p1.xyz │ ├── c3mim-dca-p2.xyz │ ├── c3mim-dca-p3.xyz │ ├── c3mim-dca-p4.xyz │ ├── c3mim-dca-p5.xyz │ ├── c3mim-dca-p6.xyz │ ├── c3mim-mes-p1.xyz │ ├── c3mim-mes-p2.xyz │ ├── c3mim-pf6-p1.xyz │ ├── c3mim-pf6-p2.xyz │ ├── c3mim-tos-p1.xyz │ ├── c3mim-tos-p2.xyz │ ├── c3mpyr-bf4-p1.xyz │ ├── c3mpyr-bf4-p2.xyz │ ├── c3mpyr-bf4-p3.xyz │ ├── c3mpyr-br-p1.xyz │ ├── c3mpyr-br-p2.xyz │ ├── c3mpyr-br-p3.xyz │ ├── c3mpyr-cl-p1.xyz │ ├── c3mpyr-cl-p2.xyz │ ├── c3mpyr-cl-p3.xyz │ ├── c3mpyr-dca-p1.xyz │ ├── c3mpyr-dca-p2.xyz │ ├── c3mpyr-dca-p3.xyz │ ├── c3mpyr-dca-p4.xyz │ ├── c3mpyr-dca-p5.xyz │ ├── c3mpyr-mes-p1.xyz │ ├── c3mpyr-mes-p2.xyz │ ├── c3mpyr-mes-p3.xyz │ ├── c3mpyr-ntf2-p1.xyz │ ├── c3mpyr-ntf2-p2.xyz │ ├── c3mpyr-ntf2-p3.xyz │ ├── c3mpyr-ntf2-p4.xyz │ ├── c3mpyr-ntf2-p5.xyz │ ├── c3mpyr-ntf2-p6.xyz │ ├── c3mpyr-pf6-p1.xyz │ ├── c3mpyr-pf6-p2.xyz │ ├── c3mpyr-pf6-p3.xyz │ ├── c3mpyr-tos-p1.xyz │ ├── c3mpyr-tos-p2.xyz │ ├── c4mim-bf4-p1.xyz │ ├── c4mim-bf4-p2.xyz │ ├── c4mim-br-p1.xyz │ ├── c4mim-br-p2.xyz │ ├── c4mim-br-p3.xyz │ ├── c4mim-br-p4.xyz │ ├── c4mim-cl-p1.xyz │ ├── c4mim-cl-p2.xyz │ ├── c4mim-cl-p3.xyz │ ├── c4mim-cl-p4.xyz │ ├── c4mim-dca-p1.xyz │ ├── c4mim-dca-p2.xyz │ ├── c4mim-dca-p3.xyz │ ├── c4mim-mes-p1.xyz │ ├── c4mim-mes-p2.xyz │ ├── c4mim-pf6-p1.xyz │ ├── c4mim-pf6-p2.xyz │ ├── c4mim-tos-p1.xyz │ ├── c4mim-tos-p2.xyz │ ├── c4mpyr-bf4-p1.xyz │ ├── c4mpyr-bf4-p2.xyz │ ├── c4mpyr-bf4-p3.xyz │ ├── c4mpyr-br-p1.xyz │ ├── c4mpyr-br-p2.xyz │ ├── c4mpyr-br-p3.xyz │ ├── c4mpyr-cl-p1.xyz │ ├── c4mpyr-cl-p2.xyz │ ├── c4mpyr-cl-p3.xyz │ ├── c4mpyr-dca-p1.xyz │ ├── c4mpyr-dca-p2.xyz │ ├── c4mpyr-dca-p3.xyz │ ├── c4mpyr-dca-p4.xyz │ ├── c4mpyr-dca-p5.xyz │ ├── c4mpyr-mes-p1.xyz │ ├── c4mpyr-mes-p2.xyz │ ├── c4mpyr-mes-p3.xyz │ ├── c4mpyr-pf6-p1.xyz │ ├── c4mpyr-pf6-p2.xyz │ └── c4mpyr-pf6-p3.xyz ├── README.md ├── Scripts ├── GV5_frequency_fix.md ├── ILMD │ ├── README.md │ └── convertLigParGen.py ├── README.md ├── TopoScripts │ ├── Amdatomlabel.py │ ├── Example │ │ ├── parameter │ │ │ ├── 3Fc4mimeFAP.data │ │ │ ├── 3Fc4mpyreFAP.data │ │ │ ├── PHILFF.py │ │ │ ├── PHILFF.pyc │ │ │ └── mdall.py │ │ ├── tosub │ │ │ ├── Data │ │ │ │ ├── 3Fc4mimdca.data │ │ │ │ ├── 3Fc4mimeFAP.data │ │ │ │ ├── 3Fc4mpyrdca.data │ │ │ │ ├── 3Fc4mpyreFAP.data │ │ │ │ ├── c4mimdca.data │ │ │ │ ├── c4mimeFAP.data │ │ │ │ ├── c4mpyrdca.data │ │ │ │ └── c4mpyreFAP.data │ │ │ ├── cmdslm.py │ │ │ ├── coordinslm.py │ │ │ ├── coordintemp.py │ │ │ ├── dataintemp │ │ │ │ ├── 3Fc4mimeFAP.data │ │ │ │ ├── 3Fc4mimeFAP.in │ │ │ │ ├── 3Fc4mimeFAP.slm │ │ │ │ ├── 3Fc4mpyreFAP.data │ │ │ │ ├── 3Fc4mpyreFAP.in │ │ │ │ ├── 3Fc4mpyreFAP.slm │ │ │ │ └── Amdatomlabel.py │ │ │ ├── temp.slm │ │ │ └── temp │ │ │ │ └── lopes.in │ │ └── totopo │ │ │ ├── 3Fc4mimeFAP.data │ │ │ ├── 3Fc4mimeFAP.xyz │ │ │ ├── 3Fc4mpyreFAP.data │ │ │ ├── 3Fc4mpyreFAP.xyz │ │ │ ├── base │ │ │ ├── 3Fc4mimeFAP.xyz │ │ │ └── 3Fc4mpyreFAP.xyz │ │ │ ├── topo.py │ │ │ └── toposcript.txt │ ├── PHILFF.py │ ├── README.TXT │ ├── cmd.py │ ├── coordinpbs.py │ ├── coordintemp.py │ ├── mdall.py │ └── topo.py ├── clean_scratch.sh ├── folder_sizes.py ├── gamess_to_molden.py └── view_hessian_calculation.ipynb ├── Tutorials ├── NAMD │ ├── NAMD Tutorial.pdf │ └── examples.zip ├── README.md ├── backup_data.md ├── compilation.md ├── python_tutorial.md └── useful_commands.md └── Wetlab └── README.md /.gitmodules: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mccg-pas/group-wiki/HEAD/.gitmodules -------------------------------------------------------------------------------- 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