Re: Is it possible to print out the force of one specific atom?

From: Ehsan Ban (ehsan.ban_at_gmail.com)
Date: Wed Nov 23 2011 - 15:45:49 CST

Dear Wenhao,

I think also forcedcd can be used which dumps the force on all atoms.

Bests
Ehsan

On Wed, Nov 23, 2011 at 9:59 AM, Wenhao Liu <wenhao_at_uchicago.edu> wrote:

> Hi Michelle,
>
> Thank you very much for the prompt answer and I will see the TclForces
> module in detail.
>
> The best wishes.
> Wenhao
> ---- Original message ----
> >Date: Wed, 23 Nov 2011 16:45:22 +0200
> >From: Michelle Kuttel <mkuttel_at_gmail.com> (on behalf of Michelle Kuttel <
> mkuttel_at_cs.uct.ac.za>)
> >Subject: Re: namd-l: Is it possible to print out the force of one
> specific atom?
> >To: Wenhao Liu <wenhao_at_uchicago.edu>, namd-l_at_ks.uiuc.edu
> >
> >Hi Wenhao
> >
> >I think that the loadtotalforces command in the TclForces module should
> do that?
> >
> >regards
> >Michelle
> >
> >-----------------------------
> >Michelle Kuttel
> >mkuttel_at_cs.uct.ac.za
> >PH: +27 21 6505107
> >-----------------------------
> >
> >
> >
> >
> >On 23 Nov 2011, at 4:29 PM, Wenhao Liu wrote:
> >
> >> Hi,
> >>
> >> NAMD solve the Newton's equation for each atoms during the simulation.
> This means the force must be know in each steps, so can anybody tell me is
> there any solution or scripts that can be used to get or print out the list
> of the force of a specific atom during the simulation?
> >>
> >> Thanks a lot.
> >> Wenhao
> >>
> >
>
>

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