[gmx-users] Re: About the charge

Vitaly Chaban vvchaban at gmail.com
Wed Oct 6 18:51:45 CEST 2010

Dear Anil:

If the charge is integer, I believe this depends only on your protein,
and you are the only one who knows the answer. If the charge is not
integer, then these are rounding errors.

Dr. Vitaly V. Chaban
Department of Chemistry
University of Rochester
Rochester, NY 14627-0216
United States of America

> Dear friends,
> please tell me, what are the possible reasons for the system total charge in
> not zero and the need to neutralise it in MD simulation of the proteins.
> --
> Anil R.Mhashal
> Research fellow
> Physical Chemistry Division
> National Chemical Laboratory
> Pune

More information about the gromacs.org_gmx-users mailing list