Molecular Mechanics Data#
MolSysMT provides a unified representation of force fields, water models, non-bonded interaction parameters, and simulation engine metadata.
Supported Mechanics Parameters & Models#
Category |
Supported Models & Parameters |
Ecosystem Bridge |
|---|---|---|
Force Fields |
AMBER14, CHARMM36, GROMOS, OPLS-AA, OpenFF |
OpenMM, ParmEd, GROMACS |
Water Models |
TIP3P, TIP4P, TIP4P-Ew, TIP5P, SPC, SPC/E |
OpenMM, AMBER, GROMACS |
Implicit Solvent |
OBC1, OBC2, GBn, GBn2, HCT |
OpenMM, AMBER |
Non-Bonded Methods |
NoCutoff, CutoffNonPeriodic, CutoffPeriodic, PME, LJPME |
OpenMM, GROMACS, CHARMM |
Integrators |
Langevin, Verlet, VariableLangevin, Brownian |
OpenMM, GROMACS |