VMD-L Mailing List

From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Sun Sep 12 2004 - 06:18:27 CDT

On Sat, 11 Sep 2004 13:01:58 -0400 (EDT) Alicia Hopkins wrote:

> I have been using VMD to try to measure h-bonds in a molecule with the
> following script:
>
> #Measure h-bond distance
>
> set reference_sel [atomselect 0 "backbone"]
> set cutoff 0
> set angle 0
> measure hbonds cutoff angle $reference_sel

if you want to recall a variable that was assigned with set,
you have to prepend a '$'. so this should read:

measure hbonds $cutoff $angle $reference_sel

i assume, that you have set cutoff and angle to zero
just for debugging purposes, since this will return
no hydrogen bonds anyway.

regards,
        axel kohlmeyer.
        
>
> But I am receiving the following errors (it does not seem to matter qwhich
> value for cutoff or angle I chose)
>
> atomselect1
> 0
> 0
> expected floating-point number but go "cutoff"
>
> Has anyone seen this before, and how might I go about fixing the problem?
>
> Thanks,
>
> Alicia C. Hopkins
> CIMAR / National High Magnetic Field Laboratory
> 1800 East Paul Dirac Drive
> Tallahassee, Florida 32310
> Phone: 850-644-1309
> Fax: 850-644-1366
> ahopkins_at_chem.fsu.edu
> 

--
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Axel Kohlmeyer      e-mail:  axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
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If you make something idiot-proof, the universe creates a better idiot.