Improved prediction of molecular response to pulling by combining force tempering with replica exchange methods

Yuvraj Singh and Glen M. Hocky

Contains relevant input files, scripts, and instructions from Singh et al (2023)

The repository has 3 main directories

(1) "input_files": PLUMED and system input files for all three biomolecular systems. Contains 3 subdirectories

(2) "Scripts": Relevant analysis and simulation setup scripts. Contains 2 subdirectories

(3) "FISST+RX_examples": Tutorial for implementing FISST+RX with and without weight distribution freezing. Contains 2 subdirectories