molecular-dynamics molecular-dynamics-simulation monte-carlo-simulation opls alchemical-free-energy-calculations opls-aa cm1a
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Dec 18, 2024 - Python
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opls-aa
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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.
molecular-dynamics openmm molecular-simulation thermodynamics lammps charmm force-field namd gromacs tinker opls-aa
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Aug 2, 2018
A repository for tutorials and FAQ's about LigParGen
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Aug 12, 2018 - Python
Command files needed to install LigParGen locally
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Nov 28, 2017
Computational study of electrolyte structure in LIBs
vasp density-functional-theory molecular-dynamics-simulation lammps ligpargen-server solvation-structure opls-aa electrolytes
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Sep 18, 2025 - Jupyter Notebook
CHARMM scripts for protein-ligand simulation setup, dynamics and analysis
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Feb 18, 2026 - Rich Text Format
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