gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

Collective variables library for molecular simulation and analysis programs

OFFICIAL: AnteChamber PYthon Parser interfacE

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

tools for GROMACS

Software Suite for Advanced General Ensemble Simulations

a python package for the interfacial analysis of molecular simulations

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Gromacs to Lammps simulation converter

Generate coarse-grained molecular dynamics models from atomistic trajectories.

The source of the votca-csg and xtp packages

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Full automation of relative protein-ligand binding free energy calculations in GROMACS

molecular dynamics simulation and analysis. 分子动力学模拟和分析。

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.

Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)

Force Distribution Analysis (FDA) for GROMACS

Web Platform made with Python and NextJS for automating GROMACS simulations