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Dimitrios Kolokouris's Projects

gmx_mmpbsa icon gmx_mmpbsa

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

martinize.py icon martinize.py

Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.

py-mcmd icon py-mcmd

This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles

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