• License: GPL-3.0-or-later
• Home: https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
• Development: https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
• Documentation: https://valdes-tresanco-ms.github.io/gmx_MMPBSA
• 9461 total downloads
• Last upload: 7 months and 3 days ago

Description

gmxMMPBSA 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. Multiple calculations can be performed with gmxMMPBSA such as Normal binding free energies, Alanine scanning, Decomposition schemes, Entropy corrections, Stability and QM/MMGBSA