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

[Billy Williams-Noonan]

Try this Perl script.


for $i (x..y) {
   system "mv md${i}_prev.cpt md${i}.cpt" ;

}


Billy


On Thursday, 27 October 2016, Billy Williams-Noonan <
billy.williams-noonan at monash.edu> wrote:

> 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
> <javascript:_e(%7B%7D,'cvml','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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>
>
> --
> Billy Noonan*    |    *PhD Student    *|*    Bsci ( *Adv* ), IA Hon
>
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>
>

-- 
Billy Noonan*    |    *PhD Student    *|*    Bsci ( *Adv* ), IA Hon

*LinkedIn Profile
<http://www.linkedin.com/profile/preview?locale=en_US&trk=prof-0-sb-preview-primary-button>
**|*   +61420 382 557

Monash Institute for Pharmaceutical Sciences ( *MIPS* )
Royal Parade, Parkville, 3052