[gmx-users] Extending simulations
jalemkul at vt.edu
Tue Dec 22 01:08:12 CET 2015
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.
> On Mon, Dec 21, 2015 at 12:30 PM, Soumya Lipsa Rath <soumyalipsabt at gmail.com
>> 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 >&
>> However, my simulation has only extended for 50ns. Am I doing something
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
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Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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