[gmx-users] Re: Non integral charges

[Vitaly Chaban]

On Mon, Jan 17, 2011 at 9:28 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Vitaly Chaban wrote:
>>>
>>> while using grompp I got a message :
>>>
>>> " System has non-zero total charge: -9.999998e-01"
>>>
>>> This is non integral charges. What should I add using genion?
>>> +1 charge? Why am I getting such non integral charges?
>>> I also checked for any breakage in the chain and found no such
>>> ends.
>>>
>>> Kindly suggest
>>>
>>> With Regards
>>> MKS
>>
>> Dear MKS:
>>
>> You should check the topology file(s) personally since it(they)
>> presumably not healthy.
>>
>
> The magnitude of the deviation from -1 (only 0.000002) is almost certainly
> due to rounding errors and is nothing serious in this case.
>
> -Justin


So, one more cation is exactly what you need.

-- 
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Dr. Vitaly V. Chaban, Ph.D.
Department of Chemistry
University of Rochester
Rochester, New York 14627-0216
The United States of America
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