[gmx-users] Using thermostats to create temperature gradient in system
jalemkul at vt.edu
Mon Apr 27 02:16:37 CEST 2015
On 4/26/15 8:14 PM, Agnivo Gosai wrote:
> Hello all,
> Thanks to Dr. Lemkul for asking.
> This is what I did to reach my present state :
> (a) Prepared the topology of the system using GROMOS96 43a2 ff and energy
> minimized the system after solvation using steepest descent algorithm.
> (b) Did a position restrained ( protein ) 5 ns
> Fatal error:
> 2936 atoms are not part of any of the T-Coupling groups
> For more information and tips for troubleshooting, please check the GROMACS
This means your tc-grps are set up incorrectly, but again you haven't provided
your actual settings (copy and paste your .mdp when reporting problems - always).
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
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