Re: rescaling velocity

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Fri Jun 17 2011 - 13:14:32 CDT

Have you looked at tcl scripting already?
http://www.ks.uiuc.edu/Research/namd/2.8/ug/node50.html
You might also find this tutorial useful:
http://www.ks.uiuc.edu/Training/Tutorials/science/forces/forces-tutorial-html/

When those certain atoms cross the wall boundary you can calculate what
force you need to apply in order to reverse their velocity.

Best regards,
Ajasja

On Fri, Jun 17, 2011 at 20:04, esmael <haddadian_at_uchicago.edu> wrote:

> Thanks Jim,
>
> I am trying to create a reflecting velocity wall around some of the atoms
> during the simulation; i.e. when these atoms cross the wall boundaries their
> velocities get reversed.
>
> Esmael
>
>
> On Jun 17, 2011, at 12:45 PM, Jim Phillips wrote:
>
> >
> > No, but if you describe what you're trying to accomplish someone might be
> able to suggest a different or better way of doing it.
> >
> > -Jim
> >
> >
> > On Wed, 15 Jun 2011, esmael wrote:
> >
> >> Hi,
> >>
> >> Is it possible to rescale velocities for a given set of atoms during the
> simulation using the "rescalevels" command? or this command always rescales
> the velocities of all atoms in the system?
> >>
> >> Thanks a lot,
> >>
> >> Esmael
> >>
> >>
> >>
> >>
> >
>
>
>

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