[gmx-users] Re: About the charge

[Vitaly Chaban]

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