From: Lionel Perrin (lionel.perrin_at_cea.fr)
Date: Thu Oct 06 2005 - 09:13:45 CDT
Chris,
The two atoms defining the reaction coordination belong to two distinct
molecules, X1 corresponds to the Cgamma of an aspartate and X2
corresponds to the C atom of the amidine function of a ligand.
Hence, these two centers are not "chemically" bonded.
In this case, should I apply a force constant at the border of the
reaction coordinate and/or and external restraint ?
Lionel
Le mer 05/10/2005 à 14:58, Chris Chipot a écrit :
> Lionel,
>
> could you tell us what atoms are involved in your reaction
> coordinate ? Are these atoms chemically bonded to constrained
> degrees of freedom ?
>
>
> Chris Chipot
>
> _______________________________________________________________________
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> Chris Chipot, Ph.D.
> Equipe de dynamique des assemblages membranaires
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