[gmx-users] -extend problem

[gromacs query]

Hi Justin

Sorry, I should have mentioned that I used -cpi : here is my mdrun command
after tpbconv


tpbconv_mpi -s npt.tpr -o npt_new.tpr -extend 250


mdrun_mpi -s npt_new.tpr -o traj.trr -e ener.edr -c conf_prev.gro -g md.log
-cpo state_new.cpt -cpi state_prev.cpt


On Thu, Jul 3, 2014 at 11:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
>
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