[gmx-users] About extend npt
jalemkul at vt.edu
Wed Sep 14 19:44:13 CEST 2016
On 9/14/16 1:07 PM, Poncho Arvayo Zatarain wrote:
> Hello. I did a 10 NPT but i want to extend to 50 ns and i´m using the command
> gmx_gpu tpbconv file.tpr -extend 50000 file02.tpr and mdrun -v deffnm file02
> -cpi npt.cpi. In my folder i only have the npt.tpr that i think i should use
> as "tpr.file" but, what about file02.tpr and file02, should i use npt.tpr
> too? Also, i use npt02.tpr as file02 and file02.tpr but an error appears
> telling me that program can not run npt02.tpr but i think is because i only
> have npt.tpr. I´m using gromacs 5.04.
Please provide copied and pasted commands. Your tpbconv command isn't even
syntactically valid, so it's just guesswork as to what you're doing wrong. If
you're not naming/using your files consistently, of course nothing will work.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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