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

[Mark Abraham]

Hi,

On Thu, 12 Mar 2020 at 20:39, Daniel Burns <dburns at iastate.edu> wrote:

> 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?
>

As far as we know :-)

The only thing I changed was the exchange attempt frequency from every 4ps
> to 1ps.
>

What happens if you start at 4 and stay there? Start at 1 and stay there?

Mark


> Thank you,
>
> Dan
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