VMD-L Mailing List
From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Jul 19 2006 - 17:03:14 CDT
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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
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