├── .github └── workflows │ ├── python-package-conda.yml │ └── python-publish.yml ├── LICENSE ├── MDP ├── equnpt.mdp ├── equnvt.mdp ├── equpmd.mdp ├── minzcg.mdp ├── minzsd.mdp └── pmds.mdp ├── README.md ├── __init__.py ├── gmodsScripts ├── __init__.py ├── at-topol.itp ├── flaskwebgui │ ├── README037.md │ ├── README103.md │ ├── README106.md │ ├── __init__.py │ ├── flaskwebgui037.py │ ├── flaskwebgui103.py │ └── flaskwebgui106.py ├── gmodsCONmds.py ├── gmodsCRPackages.py ├── gmodsHelpers.py ├── gmodsOPLStop.py ├── gmodsPPmore.py ├── gmodsRLmany.py ├── gmodsRLmulti.py ├── gmodsRLsingle.py ├── gmodsSCmds.py ├── gmodsTLptopol.py ├── gmodsTScheck.py ├── mt-topol.itp └── mt-topol2.itp ├── gmodsTSF ├── ligtoptleap.in ├── peptopdbtleap.in ├── peptoptleap.in ├── protoptleap.in ├── tleap-1-ligs.in ├── tleap-10-ligs.in ├── tleap-2-ligs.in ├── tleap-3-ligs.in ├── tleap-4-ligs.in ├── tleap-5-ligs.in ├── tleap-6-ligs.in ├── tleap-7-ligs.in ├── tleap-8-ligs.in └── tleap-9-ligs.in ├── gmodsapp.py ├── requirements.txt ├── sampleFiles ├── mdps │ ├── equilibrationNPT.mdp │ ├── equilibrationNVT.mdp │ ├── equilibrationPMD.mdp │ ├── minimizationCG.mdp │ ├── minimizationSD.mdp │ └── productionMDS.mdp ├── peptides │ ├── Pep1.in │ ├── Pep2.in │ ├── Pep3.in │ ├── Pep4.in │ └── Pep5.in └── tleap │ ├── ligtoptleap.in │ ├── peptopdbtleap.in │ ├── peptoptleap.in │ ├── protoptleap.in │ ├── tleap-1-ligs.in │ ├── tleap-10-ligs.in │ ├── tleap-2-ligs.in │ ├── tleap-3-ligs.in │ ├── tleap-4-ligs.in │ ├── tleap-5-ligs.in │ ├── tleap-6-ligs.in │ ├── tleap-7-ligs.in │ ├── tleap-8-ligs.in │ └── tleap-9-ligs.in ├── static ├── bootstrap.bundle.js ├── bootstrap.bundle.js.map ├── bootstrap.css ├── bootstrap.css.map ├── favicon.ico ├── jquery-3.6.0.min.js └── styles.css ├── templates ├── errors.html ├── index.html ├── layout.html ├── openclheaders.html ├── readme.html ├── rlfilesupload.html ├── routetopselected.html ├── runscripts.html ├── scmdcontinuation.html ├── scmds.html ├── scmdsrun.html ├── 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