[gmx-users] -extend problem
jalemkul at vt.edu
Fri Jul 4 00:09:36 CEST 2014
On 7/3/14, 6:05 PM, gromacs query wrote:
> Hi All
> I generated my npt.tpr with:
> I am trying to extend simulation for 250 ps like this:
> tpbconv_mpi -s npt.tpr -o npt_new.tpr -extend 250
> But when I used this npt_new.tpr simulation it ran for 500 ps. Have I
> missed something?
If you simply pass npt_new.tpr to mdrun, that's what you should expect. If you
use mdrun -cpi to pick up from the last checkpoint at 250 ps, then you'll get an
extended run instead of one that starts from t = 0.
> Also one more thing why the Gromacs user archive search engine does not
> work like before?
The Nabble archive? It was disabled months ago.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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
More information about the gromacs.org_gmx-users