[gmx-users] g_dipoles

[Nilesh Dhumal]

>
> 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
>

There are 128 cations (EMI) and 128 anions (ETS). Total charge is ZERO

here is molecular section from topology file.
[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
1               3               yes             0.5     0.5

 #include "emi.itp"
 #include "ets.itp"


 [ molecules ]
 ; Compound        #mols
 EMI        128
 ETS        128


Nilesh
> --
> ==================================================
>
> 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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