VMD-L Mailing List

From: saam (saam_at_ks.uiuc.edu)
Date: Fri Oct 23 2009 - 10:21:07 CDT

Ignacio,

>> My understanding from your previous emails is that you are considering
>> to develop a molden plugin. I will help you with this. Currently I'm
>> working on a simple example of a QM plugin that can be used as a
>> template for other plugins. Should be done in a few days hopefully.
>> Meanwhile you should figure out how to compile the plugins. As I said
>> above, tell us exactly wha you are doing and where you get stuck. Then
>> we can help.
>
> Thanks for that. My goal now is just "improving" the molden plugin to make it read the *.molden files as generated by the Molcas package, so it won't be a full-fledged molden plugin. But I don't have too much time for that, and this is not high priority anyway; your QM plugin will probably be quite useful and make things easier, if I manage to write anything, it will take a bit longer.

>From looking at your example file and the file format specification I
think it will be quite easy to adjust the molden file reader. The
format is simple and you don't have to deal with trajectories. Just
make sure you parse the wavefunction and wavefunction coefficient and
pass them on to the according data structures in the molfile_plugin
interface. You can ignore the SCF and geometry convergence sections as
well as the frequency related stuff.

Do you know how to go on from here?

Jan 

-- 
****************************************
Dr. Jan Saam
Theoretical and Computational Biophysics Group 3061 Beckman Institute
University of Illinois
405 N. Mathews Ave
Urbana, IL 61801
Phone: (217) 244-1928
Fax:   (217) 244-6078
saam_at_ks.uiuc.edu