Binding of the free energy of ligand-protein complexes

[alevilla]

Hi,
You can have a look at this third part tool:

gmx_MMPBSA: a new tool aiming to perform end-state free energy calculations with GROMACS files

Brief description of tools/files: gmx_MMPBSA (Getting started - gmx_MMPBSA Documentation) is a new tool based on AMBER’s MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files. It works with all GROMACS versions along with AmberTools20 or 21 and brings improvements in compatibility, versatility, analyses, and parallelization compared to existing programs. Several calculations can be performed with gmx_MMPBSA, including but not limited to: Normal binding free energi…

\Alessandra