Re: effect of forcing neutrality

From: <zhaoxc.puccini.che.pitt.edu>
Date: Mon, 14 Jul 2003 12:17:24 -0400 (EDT)

On Mon, 14 Jul 2003, David A. Case wrote:

> On Thu, Jul 10, 2003, zhaoxc.puccini.che.pitt.edu wrote:
> >
> > my solute has a net charge of -8, when I run the simulation, I see AMBER
> > does "Forcing neutrality", how was this done? Is this function going
> > to affect my system? I WANT my solute to have a net charge of -8 during
> > the simulation.
> >
>
> You don't say what version you are using, but it sounds like Amber 6 (?).
> If so, you should use the "ischrgd" variable to control how the neutral system
> is created. I believe you probably want to set ischrgd to 1.
>
> ..good luck...dac
>
>

Thanks very much. Yes, I am using Amber 6.

Then, if I use AMBER 7, the situation is different? I am going to use
AMBER 7 too.

Xiongce


-- 
----------------------------------------------------------------
 Xiongce Zhao			Phone:412-624-9630
 1249 Benedum Hall		Fax:412-624-9639
 University of Pittsburgh	Email:zhaoxc.puccini.che.pitt.edu
 Pittsburgh, PA 15261		Second Email:zhaoxc.yahoo.com
----------------------------------------------------------------
Received on Mon Jul 14 2003 - 17:53:00 PDT
Custom Search