[gmx-users] guanidinium in water

[Justin Lemkul]

On 4/27/14, 12:20 PM, Swetha Srinivasan wrote:
> Hi Lemkul,
>
> I had already used a rhein-water system before. I just edited that and gave my inputs.
>

I don't really know what that means, but the bottom line is you have an 
incorrectly formatted line in the topology.  It's under [pairs], it's function 
type 2, and it doesn't specify parameters correctly.  See manual section 5.3.4.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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