[gmx-users] Problem running equilibration step

Justin Lemkul 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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