[gmx-users] Planar C=C group

Coincon Mathieu 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?

Thank you.

Mathieu Coincon PhD Student
Universite De Montreal/Departement de biochimie
Pavillon Roger Gaudry Local D345
(514).343.6111 #5352

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