[gmx-users] Extending simulations

[Justin Lemkul]

On 12/21/15 7:00 PM, Soumya Lipsa Rath wrote:
> Dear Mark and Chandan,
>
> Thank you so much for the information. I was indeed using a wrong tpr file.
> I will include the -cpi state.cpt flag during the tpbconv step.
>

You don't need -cpi with tpbconv, only in mdrun.

-Justin

> Thanks,
>
> Soumya
>
> On Mon, Dec 21, 2015 at 12:30 PM, Soumya Lipsa Rath <soumyalipsabt at gmail.com
>> wrote:
>
>> Dear Gromacs users,
>>
>> I am trying to extend my simulation for 200ns by using:
>>
>> tpbconv_mpi -s topol.tpr -extend 200000 -o topol2.tpr
>> mdrun_mpi -s topol2.tpr -cpi state.cpt -append -maxwarn 5 >&
>> grompp_output.log
>>
>> However, my simulation has only extended for 50ns. Am I doing something
>> wrong?
>>
>> Thanks,
>>
>> Soumya
>>

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

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

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