[gmx-users] Necessary files to restart/continue REMD
mark.j.abraham at gmail.com
Tue Sep 26 00:49:46 CEST 2017
Details vary with the version of GROMACS and exactly how you ran initially.
Multidir option is more reliable than multi option. Obviously you always
need the checkpoint and tpr files. Otherwise, to append you need everything
the same, and to use noappend there are no further requirements.
On Thu, 21 Sep 2017 18:25 ABEL Stephane <Stephane.ABEL at cea.fr> wrote:
> Two quick questions about REMD
> 1) What are the necessatry files to restart a REMD simulations with
> -append and -noappend arguments? I ask these question because if I do not
> provide a trr file, GROMACS crashs with a error related to the checksum of
> the trr
> 2) Can I use the argument -noappend with REMD simulations ?
> Thank you
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