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BAT.py

GHeinzelmann•PUBLIC

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The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

MIT License

Created on Mar 7, 2019

Updated on Mar 31, 2026

Stars

221

Forks

Watchers

221

Open Issues

Repository Health Score

💛

71/100

Good

Overall repository health assessment

Score Breakdown

Activity

Active development - updated this week

30/30

100%

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Total Issues

All time

Open

6% of total

Closed

Recent Commits

Add reference to README

GHeinzelmann•1 month ago

cc6c580View on GitHub

Add to UG residue naming rule for ligands

GHeinzelmann•2 months ago

9187c75View on GitHub

small fixes on README

GHeinzelmann•4 months ago

ecf1d9dView on GitHub

Change installation tutorial to account for Ambertools bug on Anaconda 2025

GHeinzelmann•4 months ago

f836d2eView on GitHub

reduce ligand conf spring constant to avoid AMBER24 crashes, adjustments on README files and installation tutorial

GHeinzelmann•4 months ago

3c26b71View on GitHub

super short input files, small changes to README

GHeinzelmann•4 months ago

6f2dce5View on GitHub

fix typo on README

GHeinzelmann•4 months ago

a63999bView on GitHub

TR/tr bug fix on BAT.py, adjustments on README, UG and Quick-Inst, remove not used ligands

GHeinzelmann•5 months ago

41b3ddfView on GitHub

remove BAT.py swap file

GHeinzelmann•5 months ago

ab7807bView on GitHub

default times on BAT.py, input file adjustments

GHeinzelmann•5 months ago

9106a0eView on GitHub

New README and tutorials, new input files, new fe_types

GHeinzelmann•5 months ago

d1b3b47View on GitHub

New README and tutorials, new input files, new fe_types

GHeinzelmann•5 months ago

a27f78cView on GitHub

Adjustments on example input files and README

GHeinzelmann•5 months ago

edd9f39View on GitHub

Bug fixes: 4-point water using PDB, avoid S-S bond from pdb4amber

GHeinzelmann•5 months ago

4da8934View on GitHub

small change on main README

GHeinzelmann•7 months ago

1b778a0View on GitHub

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BAT.py

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