[gmx-users] HELP：how could the simulation restarted from md*_prev.cpt rather than the md*.cpt

[Billy Williams-Noonan]

Howdy,

I'm no expert on this topic, but from a file processing standpoint, I would
just move all your current md*.cpt files into a new directory and write a
quick script to rename your md*_prev.cpt files to md*.cpt files in the
current directory.

Cheers,

Billy

On Thursday, 27 October 2016, 张慧玲 <hl.zhang at siat.ac.cn> wrote:

> Hi，
>     I have 17 replicas for a simulation, and Gromacs outputs two cpt files
> for each replica: md*_prev.cpt and md*.cpt
>     I know I can restart the simulation from checkpoint using the command
> "mpirun -np 17 mdrun-deffnm md -multi 17 -noddcheck -replex 50000 -nsteps
> 100000000 -cpi md", but how could I restart the simulatio from md*_prev.cpt
> rather than the md*.cpt?
>     Thanks a lot for your help.
>
>
> Hui
>
>
>
>
>
>
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