AMBER Archive (2003)

Subject: Re: effect of forcing neutrality

From: David A. Case (case_at_scripps.edu)
Date: Mon Jul 14 2003 - 10:49:57 CDT

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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