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 ;-)
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.
2 comments:
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 ;-)
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.
Post a Comment