Table 1 Details of several MD runs with and without restraints
Run# | Run Name | Total time (ns) | Restrained (Yes/No) | Initial structure |
|---|---|---|---|---|
1 | MD1μs a | 1000 | No | inactive crystal structure, 2RH1 |
2 | MD1μs_cont1 | 500 | No | last frame of Run #1 |
3 | MD1μs_cont2 | 500 | No | last frame of Run #1 |
4 | rstr1 | 500 | Yes | initial frame of Run #1 |
5 | rstr2 | 500 | Yes | initial frame of Run #1 |
6 | rstr3 | 500 | Yes | frame @ 470th ns of Run #1 |
7 | rstr4 | 500 | Yes | frame @ 470th ns of Run #1 |
8 | MD500ns | 500 | No | last frame of Run #7 (rstr4) |
9 | rstr5 | 500 | Yes | last frame of Run #1 |