BioinformaticsbioRxivPreprint
Expanding gmx_MMPBSA capabilities for end-state binding free energy calculations with GROMACS and AMBER
Mario E. Valdés‐Tresanco, Mario Sergio Valdés Tresanco, Glenda Romero Hernandez…·Ernesto Moreno
The paper enhances gmx_MMPBSA for end-state binding free energy calculations by adding new models, analysis tools, and support for AMBER input files.
DOI 10.64898/2026.10.24.761505