[gmx-users] Extending simulation

[João Henriques]

Dear Rahul,

I've never worked with gmx-2016, but the error message is extremely clear.
Therefore I will skip the explanation and just give you the solution.
Rename the old tpr as md_old.tpr (or something or the sort) and the new
extended one as md.tpr. Then it shouldn't complain because all run files
have the same name (md.*) and appending will raise no problems.

Best regards,
/J

On Fri, Apr 7, 2017 at 10:54 AM, RAHUL SURESH <drrahulsuresh at gmail.com>
wrote:

> I want to extend my simulation for another 15ns. Previously generated files
> are md.log, md.xtc, md.edr and md.tpr.
>
> I used the following commands
>
>
>
> *gmx convert-tpr -s md.tpr -extend 15000 -o 25nsmd.tpr*
>
>
> *gmx mdrun -s 25nsmd.tpr -cpi md.cpt*
> I get the following error
>
>
>
>
>
>
>
>
>
>
>
>
> *Fatal error:File appending requested, but 2 of the 3 output files are not
> present or arenamed differently. For safety reasons, GROMACS-2016 and later
> only allows fileappending to be used when all files have the same names as
> they had in theoriginal run. Checkpointing is merely intended for plain
> continuation of runs.For safety reasons you must specify all file names
> (e.g. with -deffnm), andall these files must match the names used in the
> run prior to checkpointingsince we will append to them by default. If the
> files are not available, youcan add the -noappend flag to mdrun and write
> separate new parts. For mereconcatenation of files, you should use the gmx
> trjcat tool instead.*
> The 2 file missing are
> md.edr
> md.xtc
>
> Here I haven't changed any file name then why do i get this error?
> --
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