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 energies
  • Stability
  • Alanine scanning
  • Entropy corrections
  • Decomposition schemes
  • QM/MMGBSA

Link: https://valdes-tresanco-ms.github.io/gmx_MMPBSA/getting-started
Contact person (name and email address): Mario S. Valdes Tresanco (mariosergiovaldes145@gmail.com)

How the work has been tested/reviewed: A number of examples are provided at: https://valdes-tresanco-ms.github.io/gmx_MMPBSA/examples

don’t hesitate to contact us if you have any questions :)

cheers!