[gmx-users] continue simulation from intermediate frame instead of last frame

[Justin Lemkul]

On 10/4/17 6:26 AM, tarak karmakar wrote:
> Hi All,
> Is there any way to continue a simulation from an intermediate time scale,
> (say, from a frame at time=180 ns instead of 190.772 ns)?
> 

Only if you have the .cpt file that corresponds to that frame.

-Justin

> gmx_mpi_d convert-tpr -s topol.tpr -f state_prev.cpt -e ener.edr -time
> 180000 -o topol.tpr
> gmx_mpi_d mdrun -s topol.tpr -noappend
> 
> This does not help as it restarts from the last frame as saved in state.cpt
> file.
> 
> ------------------------------------------------------------
> ---------------------
> Started mdrun on rank 0 Tue Oct  3 16:15:35 2017
>             Step           Time         Lambda
>         95386040   190772.08000        0.00000
> ------------------------------------------------------------
> ---------------------
> 
> I appreciate any help.
> 

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

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