[gmx-users] -extend problem

[Justin Lemkul]

On 7/3/14, 6:05 PM, gromacs query wrote:
> Hi All
>
> I generated my npt.tpr with:
>
>
> tinit=0
>
> dt=0.002
>
> nsteps=125000
>
> 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

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

==================================================