VMD-L Mailing List

From: Chang, Christopher (Christopher_Chang_at_nrel.gov)
Date: Wed Jul 19 2006 - 17:46:15 CDT

John,

   That works great! Thanks.

Chris

> -----Original Message-----
> From: John Stone [mailto:johns_at_ks.uiuc.edu]
> Sent: Wednesday, July 19, 2006 4:03 PM
> To: Chang, Christopher
> Cc: vmd-l_at_ks.uiuc.edu
> Subject: Re: vmd-l: Atomselection for negative values
>
> Chris,
> You want something like:
> set sel [atomselect top "beta < 0"]
>
> Enjoy,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Wed, Jul 19, 2006 at 03:18:39PM -0600, Chang, Christopher wrote:
> > I'm trying to select a group of atoms that are to
> "disappear" during an
> > alchemical FEP calculation. However, selecting on the basis
> of negative
> > beta or occupancy values doesn't seem to work. I can set them to
> > negative by
> >
> > $sel set beta -1.0
> >
> > but
> >
> > set selection [atomselect top "beta -1.0"]
> >
> > doesn't work. What is the syntax for selecting negative
> values of beta
> > or occupancy?
> >
> > Thanks,
> >
> > Chris
> >
> > Christopher H. Chang, Ph.D.
> > Research Associate
> > National Renewable Energy Laboratory
> > 1617 Cole Blvd., Mail Stop 1608
> > Golden, CO 80401
> > Phone (303) 275-3751
> > Fax (303) 275-4007
> >
>
> --
> NIH Resource for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> Email: johns_at_ks.uiuc.edu Phone: 217-244-3349
> WWW: http://www.ks.uiuc.edu/~johns/ Fax: 217-244-6078
>