[gmx-users] Re: About the charge
mark.abraham at anu.edu.au
Thu Oct 7 03:15:31 CEST 2010
----- Original Message -----
From: Vitaly Chaban <vvchaban at gmail.com>
Date: Thursday, October 7, 2010 3:53
Subject: [gmx-users] Re: About the charge
To: gmx-users at gromacs.org
> 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.
... or errors from the inappropriate introduction of terminal capping groups.
> > 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
> > --
> > Anil R.Mhashal
> > Research fellow
> > Physical Chemistry Division
> > National Chemical Laboratory
> > Pune
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