The Lemkul Lab at Virginia Tech

cgenff_charmm2gmx

Python scripts to convert CGenFF stream files to GROMACS format

.github

gamd-openmm-charmm-drude

Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/

tupa

TUPÃ was developed to analyze electric field properties in molecular simulations