[gmx-users] Extending simulation
jalemkul at vt.edu
Tue Oct 23 12:58:40 CEST 2012
On 10/23/12 12:37 AM, Shima Arasteh wrote:
> I have 3 .cpt files in my directory: md.cpt , state.cpt and state_prev.cpt .
> What does each one mean?
Use gmxcheck to determine the times present in each.
> I guess I need to use the last cpt in my command # mpirun -np 32 mdrun_mpi -s md.tpr -o md.trr -c md.gro -e md.edr -g md.log -cpi md.cpt -v
> And the md.cpt is not the correct .cpt file in my command.
Better to be certain than to guess - gmxcheck is the answer.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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