From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Mar 28 2012 - 01:11:34 CDT
Hi,
yes thats what I meant. I don’t know exactly what forces you can get from
there but I think it should be possible to do it with the tclscripting. I
also used a tcl script to fix atoms earlyier, so the range of possibilities
is wide. Maybe you could also use the metadynamics to get what you want. Or
the (vmd) namdenergy plugin.
Mit freundlichen Grüßen
Norman Geist.
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Ehsan Ban
Gesendet: Dienstag, 27. März 2012 16:01
An: Norman Geist
Cc: Namd Mailing List
Betreff: Re: namd-l: How to Get Bonded Pair Force Calculation with NAMD
Hi Dear Norman,
Thank you for your response. Do you mean the module tclforces scripting
interface for NAMD?
In using the tclforces scripting interface with NAMD I can find the total
force on an atom by using the command: loadtotalforces
This is not exactly what I'm looking for. I want to find the force between a
pair of atoms.
Thanks
Regards
Ehsan
On Tue, Mar 27, 2012 at 2:16 AM, Norman Geist
<norman.geist_at_uni-greifswald.de> wrote:
Hi,
I think maybe with the tclforces plugin.
Norman Geist.
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Ehsan Ban
Gesendet: Montag, 26. März 2012 14:41
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: How to Get Bonded Pair Force Calculation with NAMD
Hi Dear All,
I want to calculate the bonded force between a pair of atoms in a system. Is
there some way to do that with NAMD?
Thanks
Regards
Ehsan
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