[gmx-users] continue simulation from intermediate frame instead of last frame
jalemkul at vt.edu
Wed Oct 4 15:07:58 CEST 2017
On 10/4/17 9:06 AM, tarak karmakar wrote:
> Hi Justin,
> Thanks for the quick reply.
> Is there any way to check if the frame is there in .cpt file or not?
> I did the following exercise at difference 'time=' values,
> gmx_mpi_d convert-tpr -s topol.tpr -f state_prev.cpt -e ener.edr -time
> 40000 -o topol.tpr
> It seems in all the cases, the trajectory gets restarted from the last
The .cpt files are always overwritten unless you tell mdrun to keep them. You
can inspect the contents of any given .cpt file with gmx check.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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