Hi,
On Tue, Oct 10, 2023 at 2:54 AM Juraj Dobias via AMBER
<amber.ambermd.org> wrote:
> According to manual T-REMD can be restarted using -A flag instead of -O,
> but amber does not recognize -A flag. I tried changing starting rst7
> file in groupfile, but all output files were overwritten. I need to
> append new data to existing mdout file for subsequent analysis.
In the groupfile you posted, you have -O flags set, not -A. I think
you also might need to make sure you don't have -O specified on the
command line itself.
However, my advice is to just avoid -A altogether. Just restart from
your old run and write to a new set of files. Personally, when I'm
running REMD or any other ensemble type jobs, I put separate runs in
their own directories, e.g.
run.000
run.001
run.002
etc
This provides a nice logical separation and ensures no one file gets
too big and unwieldy. Hope this helps,
-Dan
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Received on Tue Oct 10 2023 - 06:30:03 PDT
