[gmx-users] guanidinium in water

[Swetha Srinivasan]

Hi Lemkul,

How do I correct this.Could you please help me?

Thanks,

Swetha
________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Justin Lemkul <jalemkul at vt.edu>
Sent: Sunday, April 27, 2014 12:25 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] guanidinium in water

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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