VMD-L Mailing List

From: Ignacio Fernández Galván (jellby_at_yahoo.com)
Date: Thu Mar 17 2011 - 13:33:50 CDT

----- Original Message ----
From: John Stone <johns_at_ks.uiuc.edu>

> Can you provide us with example files that don't load correctly with
> the existing Molden plugin? If you can upload them to the VMD Public
> project on BioCoRE, or post a .tar.gz file containing them on the web
> somewhere, I would love to get these files and adapt the plugin to handle
> the cases that it doesn't currently cope with. We wrote the Molden plugin
> based on reading descriptions of the format, but having more example files
> is very helpful.

I've uploaded some samples in http://djelibeibi.unex.es/files/molden-tests.tgz

The two DMABN files are generated by Molcas, with two different basis sets. The
H2O file is created from Molden, by loading a Gaussian output file and saving as
Molden format. All three open fine in Molden. There is another file,
DMABN.6-311Gdp.2.molden, which is the same as DMABN.6-311Gdp.molden, but opened
in Molden and saved again (which converts the geometry to angstrom and [5D] to
[5D7F].

Thanks for your interest.