[gmx-users] Problem running equilibration step

[Priyanka Patel]

Thank you Justin !

-Priyanka


On Thu, Jul 16, 2015 at 5:21 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
> http://www.gromacs.org/Documentation/Terminology/Force_Fields/CHARMM
>
> -Justin
>
> --
> ==================================================
>
> 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
> http://mackerell.umaryland.edu/~jalemkul
>
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>
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-- 
Regards,
Priyanka Patel
Mo:+91-8805811500