On Tue, Aug 17, 2021, Bruno Cramer wrote:
>I am trying to run MD on a HPC. The input template provides the possibility
>to input the following files: **.rst , *.prmtop, *.in*
>I can get *01_Min.out,* *02_Heat.out* and *03_Prod.out* but I miss the
>corresponding **.ncrst,* and **.nc* files, respectively for *Min*, Heat and
>*Prod*.
>I cannot run *rmsd.cppj* for trajectory because of the missing **.ncrst*
>and **.nc* files. Is there a workaround for this?
To expand on Carlos' reply: it looks like you are using a local or
non-standard "input template", and people on this list won't know what it
does. If you know where the template came from, adding that information
might help.
The .ncrst extension usually stands for "netcdf restart", which is just one
format for a restart file. It is likely that your .rst file is actually in
netcdf format. Files with the extension .nc are generally trajectory files,
and will only be written if you set ntwx in your mdin file.
...good luck...dac
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Received on Wed Aug 18 2021 - 05:30:02 PDT
