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Set up relative free energy calculations using a common scaffold

Python 18 6 Updated Jul 10, 2024

Endstate corrections from MM to QML potential

Python 10 1 Updated Feb 28, 2024

A multi-purpose tool for automated setup of MD systems (e.g. for transformato) and local, menu-based rerunning of CHARMM-GUI input scripts for CHARMM

Python 5 3 Updated Oct 6, 2023

Parameter/topology editor and molecular simulator

Python 377 148 Updated Jun 26, 2024

Proton exchange in solvent molecules using openMM

Python 8 Updated Feb 29, 2024