ShuklaGroup / Strigolactone-Hydrolysis

Code used for simulation setup and data analysis for the strigolactone hydrolysis paper

Strigolactone-Hydrolysis

This repository contains simulation setup and analysis code for the strigolactone hydrolysis paper.

string_method_tools

• Implementation of the string method in collective variables (E et al., J. Phys. Chem. B 2005, Pan et al., J. Phys. Chem. B 2008)
• String convergence checker
• Free energy calculation using the pyMBAR implementation of the Multistate Bennett Acceptance Ratio (Shirts and Chodera, J. Chem. Phys. 2008, https://pymbar.readthedocs.io/en/master)