This repository provides the input and output of the MD simulations for the paper:
1 Advanced Research Initiative, Institute of Integrated Research, Institute of Science Tokyo, 1-5-45 Yushima Bunkyo-ku, 113–8510, Tokyo, Japan
2 School of Life Science and Technology, Institute of Science Tokyo, 2-12-1 Ookayama, Meguro-ku, 152–8550, Tokyo, Japan
In each folder, the file < abc >.input.gro is the initial configuration for MD simulation while the < abc >.output.1microsec.gro is among the last snapshot of 1 microsecond MD simulation.
The apo state input and output files are compressed into zip file.