RE: Component distanceZ-ABF

From: Parisa Akhski (
Date: Mon Sep 05 2011 - 13:07:26 CDT


You mean towards larger values of RC, right?

If this is not the case, does that depend on the selection of e? If I use e(-1 0 0) as the axis, does the positive force mean the ion tends to move towards lower values of x?



-----Original Message-----
From: on behalf of Jérôme Hénin
Sent: Mon 9/5/2011 11:56 AM
To: Parisa Akhski
Subject: Re: namd-l: Component distanceZ-ABF
On 5 September 2011 16:42, Parisa Akhski <> wrote:
> Hi Jerome,
> I think I know what is going on now. I only have one question:
> If I use a dummy atom to define the "ref" and move the ion "main" along e( 1
> 0 0), what does the sign of force mean? If force is positive, does this mean
> the ion tends to move away from ref?

No, it means that the ion will move towards larger values of x.


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