mmpbsa

There are 7 repositories under mmpbsa topic.

Valdes-Tresanco-MS/gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Language:Python215 9 46764
IFMlab/ChemFlow
Computational Chemistry Workflows
Language:Python52 1 474
gf712/MMGBSA
Some code to extract data from Amber 15 MMGBSA.py output
Language:Python4 3 04
meetxinzhang/HyHOH
Official implementation of article "Including explicitly treated interfacial water molecules improved the free energy calculation for the binding of SARS-CoV-2 spike RBD and antibodies".
Language:Shell2 2 00
QDcvd/MmpbsaLineChart
A linechart scripts only applied to xlsx
Language:Python1 1 00
xBFreEnergy/xBFreEnergy.github.io
1 1 00
xBFreEnergy/xBFreE
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
Language:Python0 2 01