Supplementary data for manuscript:

Simon M Lichtinger, Philip C Biggin: Tackling hysteresis in conformational sampling --- how to be forgetful with MEMENTO, January 2023

There are 4 folders for the 4 simulation systems studied in the paper. Deca-alanine, ADK, P38a and LEUT. Each folder contains key coordinate files used to intialise MEMENTO and tMD runs, and data produced in the course of simulations (as labelled in the folders). In the simulation folders, 'raw_data' corresponds to the outputs produced by PLUMED during REUS or tMD, 'convergence' contains WHAM outputs taken at a certain percentage of the data included, and 'pointsfile' are the metadata files required by the Grossfield WHAM implementation.
