VMD-L Mailing List

From: Jennie Thomas (jenniet_at_uci.edu)
Date: Fri Oct 06 2006 - 15:36:16 CDT

Hi Axel,

Thanks for your help, the GUI script was very useful. Here is a
simple script I wrote to calculate and write out one RDF. Hopefully
this will be helpful for people (like myself) who want to calculate
this many times without having to use the GUI.

Cheers,
Jennie


On Oct 6, 2006, at 10:54 AM, Axel Kohlmeyer wrote:

> On Fri, 6 Oct 2006, Jennie Thomas wrote:
>
> JT> Hello all,
>
> dear jennie,
>
> JT> Does anyone have an example .tcl script that uses the new measure
> JT> gofr command? I am able to use the GUI without any problem, but I
> JT> need a bit of help to incorporate this into a script. After
> looking
> JT> in the manual I still can't quite get the syntax right. If anyone
> JT> has an example, I would really appreciate it.
>
> how about looking at the GUI script itself?
> check out the ::GofrGUI::runmeasure subroutine.
> if you ignore the plotting related parts, it
> should provide all you need.
>
> let me know if you need more (and if you find a
> nice application).
>
> cheers,
> axel.
>
>
> JT>
> JT> With thanks,
> JT> Jennie Thomas
> JT>
>
> --
> ======================================================================
> =
> Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://
> www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> ======================================================================
> =
> If you make something idiot-proof, the universe creates a better
> idiot.
>