[gmx-users] producing several trajectories to check for reproducibility
jalemkul at vt.edu
Sun May 25 16:34:12 CEST 2014
On 5/25/14, 7:30 AM, Saman Shahriyari wrote:
> dear users
> I am trying to have several trajectories for one simulated system to check if my results are reproducible or not. should I be making several .tpr files with the same pdb file or is there any way I can have several random seeds for the mud run command? i mean is there any way i can do the mdrun once and have several trajectories generated?
Set a different value of gen_seed in the .mdp file (thus creating several
distinct .tpr files) at the outset of the simulations, i.e. equilibration.
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
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