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Examples

This directory contains several examples for how to use loch for GCMC water sampling. Several scripts make use of the grand.utils module for performing post-simulation analysis and visualization of the results. This can be installed via:

pip install git+https://github.com/essex-lab/grand
  • bpti: GCMC water sampling for Bovine pancreatic trypsin inhibitor (BPTI)
  • scytalone: GCMC water sampling for Scytalone dehydratase (SD)
  • water: Bulk water sampling using GCMC