scripts

This folder contains all the necessary scripts to run a WESTPA calculation using GROMACS MD package. We have studied fengycin aggregation on membranes composed of pure POPC and mixture of POPC and cholesterol. We have modeled all the molecules using MARTINI forcefield. The run_westpa folder contains the necessary scripts to run the calculations, while analysis_westpa contains the python scripts to estimate the different molecular properties I have described in this paper: https://www.biorxiv.org/content/10.1101/2021.08.02.454812v1.full To run the scripts in analysis_westpa you do need to install LOOS from here: https://github.com/GrossfieldLab/loos