molecular-simulation topic

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

openforcefield

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

Python tools for quantum chemical calculations

lmmentel

An interoperable Python framework for biomolecular simulation.

OpenBioSim

Q6 Repository -- EVB, FEP and LIE simulator.

qusers

The architector python package - for 3D metal complex design. C22085

lanl

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

Matgenix

Tools to interface ChIMES with various external codes.

rk-lindsey

Physical validation of molecular simulations

shirtsgroup

:microscope: OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field

Inniag