RewPy - Metadynamics Reweighting in Python

Mode 1: Tiwary

Time-independent Free Energy reconstruction script (a.k.a. reweight)

based on the algorithm proposed by Tiwary and Parrinello JPCB 2014

Typical usage:

1. to project your metadynamics FES on CVs you did not bias during your metadynamics run

2. to estimate the error on your FE profiles by comparing them with the FE profiles obtained integrating the metadynamics bias e.g. using plumed sum_hills

Example:

reweight.py -bsf 5.0 -kt 2.5 -fpref fes2d- -nf 80 -fcol 3 -colvar COLVAR -biascol 4 -rewcol 2 3

Takes as input 80 FES files: fes2d-0.dat, fes2d-1.dat, ... fes2d-79.dat obtained using a well-tempered metadynamics with bias factor 5 and containing the free energy in the 3rd column and the COLVAR file containing the bias in the 4th column and outputs the FES projected on the CVs in column 2 and 3 of COLVAR file.

Mode 2

Acknowledgements

Ludovico Sutto ([email protected]) - v1.0 - c. April 2015

Ladislav Hovan ([email protected]) - v2.0 - c. January 2019