From: Peter Freddolino (petefred_at_umich.edu)
Date: Tue May 03 2016 - 11:08:17 CDT
If this constraint is not satisfied, you could end up with a loss of synchronicity between your restart, dcd, and log files. Imagine, for example, that you set num_runs to 119, runs_per_frame to 10, and frames_per_restart to 10. Then your simulation would end after 119 runs, and your log file would have information through all 119 runs, but your dcd file would have only information through run 110, and your restart files would be from the end of run 100. This becomes problematic for analysis and even more so if you start another run from this endpoint…
Best,
Peter
> On Apr 22, 2016, at 9:21 AM, Nicholus Bhattacharjee <nicholusbhattacharjee_at_gmail.com> wrote:
>
> Hello all,
>
> I don't understand the idea why in REMD
>
> num_runs should be divisible by runs_per_frame * frames_per_restart
>
> It looks like as if for regular MD
>
> run should be divisible by dcdfreq * restartfreq (which is not mendatory)
>
>
> Am I missing something??
>
> Thanks for the reply.
This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:22:05 CST