[gmx-users] checkpoint files with replica exchange/ -multidir

Daniel Burns dburns at iastate.edu
Thu Mar 12 20:38:57 CET 2020


Hello,

I'm using 2 replicas to test exchange conditions.  I restarted a run and
included the checkpoint file name (which is identical in each directory
provided under the -multidir option).  After the restart, I'm getting 100%
exchange when before it was 50%.

Does the -cpi option work properly for replica exchange/ multidir runs?
The only thing I changed was the exchange attempt frequency from every 4ps
to 1ps.

Thank you,

Dan


More information about the gromacs.org_gmx-users mailing list