/data-cfsmd

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Topology and structure files for simulation systems.

This repository stores the following data:

  • NaCl system
  • FKBP with DMSO, DSS, and BUT systems
  • Streptavidin-biotin system

For each, the following files are provided:

  • The topology file for each system (.top).
  • The energy-minimised structure of each system (em.gro).
  • Ligand topology files (.itp)

If you use these files, please cite the following article: Iida S, Kameda T. Dissociation Rate Calculation via Constant Force Molecular Simulation. ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed.