gmx_MMPBSA

Description

Molecular Mechanics / Poisson Boltzmann (or Generalized Born) Surface Area (MM/PB(GB)SA) is a post-processing method in which representative snapshots from an ensemble of conformations are used to calculate the free energy change between two states (typically a bound and free state of a receptor and ligand).

Included extensions

fonttools-4.28.3, gmx_MMPBSA-1.5.2, matplotlib-3.5.1, mpi4py-3.1.3, seaborn-0.11.2

Availability

Module NIC5 Hercules2 Dragon2 Lemaitre3 Dragon1
gmx_MMPBSA/1.4.3-foss-2021a-Python-3.9.5   ✓      
gmx_MMPBSA/1.5.2-foss-2021a-Python-3.9.5   ✓