Set up relative free energy calculations using a common scaffold
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Updated
Aug 22, 2024 - Python
Set up relative free energy calculations using a common scaffold
Automatic CHARMM-GUI browser interaction with Python
This code adds custom-made amino acids to the GROMACS forcefield directory.
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
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