[gmx-users] Oh topology .. go away ...
baaden at smplinux.de
Wed Apr 3 19:44:51 CEST 2002
Sorry to continue bothering you with my topology questions,
but I think this one is quite interesting.
I have a structure with iron in an environment of 6 oxygens.
Test of ionic vs covalent model indicate that the covalent
model is better.
But, in fact the 6 oxygens are part of 3 aromatic rings, and
I would like them to adopt a "twisted" configuration, which
should come naturally from the O-O LJ and electrostatic repulsion.
As I have my Fe bonded to the oxygens, they are now in a 1-3
position with respect to each other and thus have no LJ
interaction ! The result is a perfectly planar coordination
environment of the Fe, which is wrong for this particular
So how can I INCLUDE LJ and electrostatic terms for these
"1-3 bonded" oxygens only ?
NB: The iron is involved in Fe-O bond, Fe-O-C angle and Fe-O-C-C
Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
mailto:baaden at smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
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