VMD-L Mailing List

From: Chang, Christopher (Christopher_Chang_at_nrel.gov)
Date: Wed Jul 19 2006 - 16:18:39 CDT

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