[gmx-users] Extending simulation

[Justin Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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