[gmx-users] the total charge of a neutral molecules is not zero

[Justin A. Lemkul]

lammps lammps wrote:
> Dear everyone,
>  
> I use OPLS AA field to deal with a neutral molecules. However, the Total 
> charge is 8.500 e, not zero.
>  
> Are there other reasons for this problem except giving a wrong parameter 
> due to my carelessness.
>  

In this case, the cause is almost certainly incorrect parameters.

-Justin

> I can not find the errors. Any suggest is appreciated. Thanks in advance.
> 
> -- 
> wade
> 

-- 
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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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