gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
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Jan 18, 2025 - Python
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ambertools
Here are 5 public repositories matching this topic...
OFFICIAL: AnteChamber PYthon Parser interfacE
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Jan 20, 2025 - Python
A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.
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May 9, 2024 - Python
Python utility script to perform energy minimisation on a small molecule PDB file using AmberTools
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Apr 11, 2020 - Python
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
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Nov 14, 2023 - Python
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