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 Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed.