Supplementary data for: Tackling hysteresis in conformational sampling --- how to be forgetful with MEMENTO
Simon M Lichtinger, Philip Charles Biggin · Zenodo (CERN European Organization for Nuclear Research) · 2023
This is the supplementary data for our publication entitled: "Tackling hysteresis in conformational sampling --- how to be forgetful with MEMENTO". Abstract: >> There are 4 folders in this dataset for the 4 simulation systems studied in the paper. Deca-alanine, ADK, P38a and LEUT. Each folder contains key coordinate files used to initialise 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.