[gmx-users] Restarting simulation -s. files?
Xu Dong Huang
xudonghmath at gmail.com
Sat Sep 28 20:52:46 CEST 2013
I see. Is there a way to *stitch* the two files together so I can continue onto a NPT run?
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
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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