[gmx-users] restarting simulation

Justin A. Lemkul jalemkul at vt.edu
Fri Jun 11 16:00:43 CEST 2010

Gavin Melaugh wrote:
> Hi all
> For restarting a crashed simulation, do you have to use the -s topol.tpr
> in the command below. I have left it out and everything seems to be O.K.
> I'm just double checking though.
> mdrun -s topol.tpr -cpi state.cpt -append

If you're using default filenames, if you omit the -s flag, mdrun will look for 
topol.tpr anyway.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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