force-field topic

A physical property evaluation toolkit from the Open Forcefield Consortium.

openforcefield

Fragment molecules for quantum mechanics torsion scans

openforcefield

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

choderalab

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

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

orlandoacevedo

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

bio-phys

A repository for tutorials and FAQ's about LigParGen

leelasd

A python code to calculate the Brownian motion of colloidal particles in a time varying force field.

zaman13

Command files needed to install LigParGen locally

leelasd