From: Parisa Akhski (Parisa.Akhshi_at_chem.queensu.ca)
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?
From: heninj_at_gmail.com 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 <Parisa.Akhshi_at_chem.queensu.ca> 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.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:57:43 CST