[gmx-users] Restarting simulation -s. files?

Justin Lemkul jalemkul at vt.edu
Sat Sep 28 20:49:39 CEST 2013

On 9/28/13 2:46 PM, Xu Dong Huang wrote:
> Hello gromacs users,
> I restarted my run due to power failure using mdrun -v -s ****.tpr -cpi ****.cpt, but the output files generating -s.gro , -s.tpr -s.xtc, how do I make it so it continues to update the original .xtc and .tpr files?

If you're getting files named -s.* as output, then what you typed above was not 
your command.  Always copy and paste.

Likely, your mdrun line was mdrun -deffnm -s ..., in which case, the .tpr file 
name is simply ignored and the file name prefix was set as "-s," as your output 
would indicate.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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