[gmx-users] Planar C=C group
mathieu.coincon at UMontreal.CA
Thu Feb 12 21:09:01 CET 2004
I'm making several new residues (in fact ligands covalently bound to one
residue of my protein) so I built some building-blocks (new-residus
entry) in ffG43a1.rtp.
For the majority it's working well but for one in particular i have a
I need to keep planar a group of atoms .._N-Ci=Cj-O-..
The only way I found is to make a new angle entry in the
#define ga_47 120.00 2500.00;
and apply this ange for each angle of my group.
As you can see my force constant is pretty high.
Is-it correct ?
I try a lot of things but wasn't able to keep them planar without my
ga_47 (even with a gi_1 on N Ci Cj O and/or
Ck-Ci-Cj-O3 ; lot's of gd_.. taken from existing or home-made ;
What can I do?
Mathieu Coincon PhD Student
Universite De Montreal/Departement de biochimie
Pavillon Roger Gaudry Local D345
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