[gmx-users] g_dipoles

[Justin Lemkul]

On 4/27/14, 4:01 PM, Nilesh Dhumal wrote:
> Hello,
>
> I run g_dipoles for two different systems (System are ionic liquids).
>
> For one system when I run g_dipoles I get following message
>
> There are 256 molecules in the selection
> There are 256 charged molecules in the selection,
> will subtract their charge at their center of mass
>
>
> and I don't get this message for other system.
>
> Why program subtract their charge at their center of mass for one system
> and not for other.
>

Based on whatever the topology says, g_dipoles doesn't find a net charge on 
whatever these molecules are.  Without providing more information - what the 
molecules/selections are, what the topology(ies) is(are) - that's all that can 
be surmised at this point.

-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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