This repository contains the data and scripts necessary to reproduce the results presented in our manuscript, "grand: A Python Module for Grand Canonical Water Sampling in OpenMM", submitted to J. Chem. Inf. Model. by M. L. Samways, H. E. Bruce Macdonald and J. W. Essex (2020).
The parameters/ directory can be used to reproduce our calculation of the excess
chemical potential and standard state volume of water, water-density can be
used to analyse the density of water using both GCMC/MD and NPT MD.
Finally, the bpti directory contains the scripts required to run the simulations
reported for bovine pancreatic trypsin inhibitor (BPTI).
Each of these directories contains a separate README describing the necessary
steps.
The grand module required to run these simulations can be downloaded
here.
If you encounter any problems with these scripts, please contact the authors to discuss.