/tools/grand
grand
essex-lab/grand
summary
The _grand_ module enables the simulation of grand canonical Monte Carlo (GCMC) insertions and deletions of water molecules in OpenMM. This tool enhances the sampling of water molecules in binding sites, making it useful for molecular dynamics studies.
description
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
topics
gcmcwateropenmmmonte-carlomolecular-dynamicswater-moleculespython
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