gromacs topic

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

openforcefield

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

owenvickery

Gromacs to Lammps simulation converter

hernanchavezthielemann

Generate PEG topology for GROMACS and LAMMPS

simongravelle

Web Platform made with Python and NextJS for automating GROMACS simulations

LABIOQUIM

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

GMPavanLab

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

HECBioSim

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

simongravelle

Generate coarse-grained molecular dynamics models from atomistic trajectories.

jag1g13

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...

leelasd