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

Justin A. Lemkul jalemkul at vt.edu
Sun Oct 10 05:14:45 CEST 2010

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.


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


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list