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

2010-10-09 Thread 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



--


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

2010-10-09 Thread lammps lammps 
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.

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

-- 
wade
-- 
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
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