├── LICENSE ├── Mapping ├── .dropbox.attr ├── GM1.amber.map ├── PC33.alex.map ├── PC44.alex.map ├── PC55.alex.map ├── __init__.py ├── ala.amber.map ├── ala.charmm36.map ├── ala.gromos.map ├── aot.gromos.map ├── arg.amber.map ├── arg.charmm36.map ├── arg.gromos.map ├── asn.amber.map ├── asn.charmm36.map ├── asn.gromos.map ├── asp.amber.map ├── asp.charmm36.map ├── asp.gromos.map ├── cdl4m.gromos.map ├── chol.amber.map ├── chol.charmm36.map ├── chol.gromos.map ├── cl4.gromos.map ├── cys.amber.map ├── cys.charmm36.map ├── cys.gromos.map ├── dmpc.gromos.map ├── dopc.amber.map ├── dopc.charmm36.map ├── dopc.cooke.map ├── dopc.gromos.map ├── dope.gromos.map ├── dppc.amber.map ├── dppc.charmm36.map ├── dppc.gromos.map ├── gln.amber.map ├── gln.charmm36.map ├── gln.gromos.map ├── glu.amber.map ├── glu.charmm36.map ├── glu.gromos.map ├── glucose.gromos.map ├── gly.amber.map ├── gly.charmm36.map ├── gly.gromos.map ├── heptane.gromos.map ├── his.amber.map ├── his.charmm36.map ├── his.gromos.map ├── ile.amber.map ├── ile.charmm36.map ├── ile.gromos.map ├── leu.amber.map ├── leu.charmm36.map ├── leu.gromos.map ├── lys.amber.map ├── lys.charmm36.map ├── lys.gromos.map ├── met.amber.map ├── met.charmm36.map ├── met.gromos.map ├── phe.amber.map ├── phe.charmm36.map ├── phe.gromos.map ├── popc.alex.map ├── popc.amber.map ├── popc.charmm36.map ├── popc.gromos.map ├── pope.amber.map ├── pope.charmm36.map ├── pope.gromos.map ├── popg.amber.map ├── popg.charmm36.map ├── pops.amber.map ├── pops.charmm36.map ├── pops.gromos.map ├── pro.amber.map ├── pro.charmm36.map ├── pro.gromos.map ├── sep.gromos.map ├── ser.amber.map ├── ser.charmm36.map ├── ser.gromos.map ├── thr.amber.map ├── thr.charmm36.map ├── thr.gromos.map ├── trehalose.gromos.map ├── trp.amber.map ├── trp.charmm36.map ├── trp.gromos.map ├── tyr.amber.map ├── tyr.charmm36.map ├── tyr.gromos.map ├── val.amber.map ├── val.charmm36.map └── val.gromos.map ├── README.md ├── W.itp ├── backward.py ├── daft.py ├── elnedyn.py ├── elnedyn21.py ├── fix.py ├── gmx ├── __init__.py ├── conf │ ├── __init__.py │ ├── gro.py │ ├── pdb.py │ ├── strucstream.py │ └── structure.py ├── index.py ├── mdp-test.py ├── mdp.py ├── test.py ├── top │ ├── __init__.py │ └── top.py ├── tpr.py.tgz ├── tpr │ ├── __init__.py │ ├── adress.py │ ├── efield.py │ ├── elphys.py │ ├── fep.py │ ├── ftypes.py │ ├── imd.py │ ├── inputrec.py │ ├── pull.py │ ├── qmmm.py │ ├── rotate.py │ ├── topology.py │ ├── tpr.py │ ├── tprio.py │ ├── versions.py │ └── wall.py └── trr │ ├── __init__.py │ ├── frame.py │ ├── gmxtrr.py │ ├── header.py │ └── trr.py ├── initram.sh ├── insane.py ├── lipid-martini-itp.py ├── martini21.py ├── martini21bmw.py ├── martini21p.py ├── martini22.py ├── martini22p.py ├── martini_v2.0_ions.itp ├── martini_v2.0_lipids.itp ├── martini_v2.0_lipids_all_201506.itp ├── martini_v2.0_sugars.itp ├── martinize-2.4.py ├── martinize.py ├── options.py ├── qfit.py └── sparser └── __init__.py /LICENSE: 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