ambertools

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gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

gromacs ambertools mmgbsa mmpbsa gmx energy-calculations gmx-mmpbsa gmx-mmgbsa

OFFICIAL: AnteChamber PYthon Parser interfacE

python3 charmm gromacs ambermd ambertools cns topologies xplor

A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.

AMBER2LAMMPS: A Python Utility for Converting AMBER Molecular Dynamics Files to LAMMPS Data Format

topology lammps amber ambertools

xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs

charmm namd gromacs amber ambertools mmgbsa mmpbsa md-simulations energy-calculations gmx-mmpbsa gmx-mmgbsa

MLIP (Machine Learning Interatomic Potential) plugins for ML/MM MD simulations with AmberTools25.

plugin molecular-dynamics-simulation orb mace ambertools md uma machine-learning-interatomic-potential mlip aimnet mlmm

Python utility script to perform energy minimisation on a small molecule PDB file using AmberTools

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