From: Bennion, Brian (Bennion1_at_llnl.gov)
Date: Wed Feb 16 2011 - 18:04:30 CST
>From the manual this keyword will give you the forces between the fixed atoms as well as any forces from the free atoms correct?
I am interested only in the forces between free atoms on the fixed atoms.
From: heninj_at_gmail.com [heninj_at_gmail.com] On Behalf Of Jérôme Hénin [jhenin_at_ifr88.cnrs-mrs.fr]
Sent: Wednesday, February 16, 2011 3:58 PM
To: Bennion, Brian
Subject: Re: namd-l: forces on fixed atoms
Try the fixedAtomsForces keyword.
On 16 February 2011 23:01, Bennion, Brian <Bennion1_at_llnl.gov> wrote:
> I have a system where I would like to know the forces acting on a set of fixed atoms by the free atoms in the system. Initially I thought that a simple tclforces script would give me that information, however when loadtotalforces is used it appears to be zero'ed out already.
> Any thoughts?
> Brian Bennion
> Biosciences and Biotechnology Division
> Lawrence Livermore National Laboratory
> 7000 East Ave Livermore California 94550
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