Re: SMD more than once

From: Gungor Ozer (
Date: Wed Aug 20 2008 - 23:40:58 CDT

It is possible to apply different external forces to different atoms (or
sets of atoms) using TCL forces. There are a couple of nice tutorial like
pages you can find online.-gungor

On Wed, Aug 20, 2008 at 3:24 PM, JARROD EDWARD CHARLES NICKEL <> wrote:

> i would like to constrain the center of mass of a small molecule (20 atoms)
> a set distance from the center of mass of a membrane (4256 atoms). I tried
> using SMD with v=0 on the small molecule but my membrane began to drift
> away... Is there anyway i can use SMD on the small molecule and also use SMD
> on the membrane to hold both center of masses fixed? or maybe use harmonic
> constarints to hold one of the center of masses fixed, while just using SMD
> on the other?
> any help would be appreciated.
> Jarrod


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