[gmx-users] Problem running equilibration step
jalemkul at vt.edu
Thu Jul 16 13:52:03 CEST 2015
On 7/16/15 7:35 AM, Priyanka Patel wrote:
> Hello Felipe,
> Thanks for quick response,
> I have change my nvt.mdp file according to your instruction, but still
> getting the following error;
> Fatal error:
> Invalid T coupling input: 1 groups, 2 ref-t values and 2 tau-t values
Again, the error is rather obvious. You have one group and you're trying to set
up two thermostat reference and relaxation values.
Also note that you should not use the tutorial's settings (which are for OPLS)
when using the CHARMM force field. Those settings are at
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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