[gmx-users] non-zero charge

[Lovika Moudgil]

Thanks everyone for help !!!!


Regards
Lovika


On Fri, Sep 5, 2014 at 3:34 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/5/14, 3:27 AM, Indu Kumari wrote:
>
>> Good afternoon,
>>
>> No, if your system is showing some charge then it gives a note not an
>> error. So the reason is something else, check your .mdp file.
>>
>>
> In this case, a fractional net charge of this magnitude indicates a
> serious topology error.  It is a note rather than a warning because of
> floating-point math, which can lead to very small, meaningless fractional
> charges (on the order of 0.0001 or so, usually), so we cannot with
> certainty always say that a fractional charge is "wrong" (and hence an
> error).
>
> -Justin
>
>  With regards,
>> Indu
>>
>>
>> On Fri, Sep 5, 2014 at 11:14 AM, Lovika Moudgil <lovikamoudgil at gmail.com>
>> wrote:
>>
>>  Hi Everyone , I want to ask one question , that my system have non-zero
>>> total charge and its not an integer too .
>>>
>>> System has non-zero total charge: -0.255000
>>>
>>>
>>> Is this one of the reason that my system is blowing up .
>>>
>>>
>>> Regards
>>> Lovika
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> --
> ==================================================
>
> 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
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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