Data and scripts for Pesce and Lindorff-Larsen 2023

Requirements and data:

• BME reweighting requires https://github.com/KULL-Centre/BME

• Block analysis requires https://github.com/fpesceKU/BLOCKING

• Simulations and PBMetaD data are available at https://doi.org/10.17894/UCPH.4D0D9A09-B40B-4A3A-93EF-D6C249F49A90

List of content:

• HST5_MD_analysis.ipynb: notebook used to analyze simulations and produce the figures for the paper.
• CV/: folder containing collective variables and PBMetaD bias calculated from simulations.
• PLUMED/: plumed input files used to activate PBMetaD and calculate the bias.
• SAXS_exp/*: experimental SAXS profiles with errors corrected via the BIFT approach.
• iBME/*: results and stats from reweighting simulations against SAXS.

*Run unpack.sh to decompress folder content!