Saturday, March 25, 2006

mobimol v0.3

get it from: http://tovganesh.googlepages.com/mobimol.py, as usual the older version(s) are no longer available.

- added line and circle model for displaying atoms (as suggested by korakotc, thanks)

- thanks to cyke64 for announcing mobimol in nokia developer forum and giving an example .xyz file :)

enjoy!


2 comments:

cyke64 said...

hello,

Could you provide more molecules in .xyz format (with many atoms :-) What means "dihedral" and how to query this ?
I think that you already upgraded to a new version : v04 ;-)

Ganesh said...

in fact v0.5 ;)
http://tovganesh.blogspot.com/2006/03/mobimol-v05.html

i have also added benz.xyz here:
http://tovganesh.blogspot.com/2006/03/mobimol-v04.html

will try to put more .xyz files.

dihedral also means torsian angles. i.e. the angle formed by intersection of two planes. so you need 4 atom indices to query a dihedral, of which the first 3 and the last 3 define the required two planes.