molecular-dynamics
molecular-dynamics-simulation
monte-carlo-simulation
opls
alchemical-free-energy-calculations
opls-aa
cm1a
-
Updated
May 10, 2024 - Python
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
A repository for tutorials and FAQ's about LigParGen
Command files needed to install LigParGen locally
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