[gmx-users] Re: Non integral charges

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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