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

[Justin Lemkul]

On 10/26/16 11:05 PM, 张慧玲 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.
>

Tell mdrun to do that with -cpi md_prev.cpt instead of what you're doing now, 
which is -cpi md.cpt

-Justin


-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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