[gmx-users] Restarting simulation -s. files?
jalemkul at vt.edu
Sat Sep 28 20:57:01 CEST 2013
On 9/28/13 2:52 PM, Xu Dong Huang wrote:
> I see. Is there a way to *stitch* the two files together so I can continue onto a NPT run?
Appending is the default behavior of mdrun, if invoked properly and the files
haven't been messed with. If not, trjcat appends trajectories and eneconv
appends energy files.
> On Sep 28, 2013, at 2:49 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> 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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Justin A. Lemkul, Ph.D.
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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