AMBER Archive (2003)

Subject: Re: effect of forcing neutrality

From: zhaoxc_at_puccini.che.pitt.edu
Date: Mon Jul 14 2003 - 11:17:24 CDT

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

> On Thu, Jul 10, 2003, zhaoxc_at_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 

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