VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Aug 26 2003 - 09:31:24 CDT

Dear Raymond,
  It shouldn't have been necessary to edit the solvate script, as
it will find its files automatically if you load it with the
"package require solvate" command I mentioned yesterday. If you're
having difficulty with that command let me know. There should be no
reason to edit the solvate script whatsoever. The 'package require'
command executes code that ends up setting up the environment that
the script uses to find its associated files.

The error you're getting with 'readpsf' is because you haven't
run "package require psfgen" before using the various psfgen commands
in your script. You _must_ run that command otherwise the psfgen
functions will not be loaded into VMD. Also, unlike the solvate
script, it is not possible for you to manually load it, the only
way to load it is with "package require psfgen" because the majority
of psfgen is implemented as C code, so you can't source it like you
would a script.

Thanks,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Aug 26, 2003 at 10:12:25AM -0400, Raymond C. Fort Jr. wrote:
> I solved my problem with the solvate script by editing it to point to
> proper locations for the files. It runs fine under VMD on windows, but
> will not run on Linux. Similarly, I created the addwater script from the
> NAMD manual; it runs fine under Windows, but not under Linux, claiming that
> readpsf is not a legitimate command. (And yes, I changed the file formats
> to the Unix EOL style before moving them to the Linux box.) Any
> suggestions?
>
> Thanks to John Stone and Brian Bennion for their suggestions regarding the
> solvate script.
>
> Professor Ray Fort Jr. Voice: (207)-581-1180
> Department of Chemistry FAX: (207)-581-1191
> University of Maine EMail: rcfort_at_maine.edu
> Orono, ME 04469 Web:
> chemistry.umeche.maine.edu/fort.html
>
> Molecular modeling of organic and biological molecules; wood and pulping
> chemistry
>
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349              
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