On Wed, Mar 02, 2005, Eric Hu wrote:
> I am building a frcmod file for a transition state of a
> bimolecular reaction.
I don't have an answer to your particular question, but I hope you realize
that what you are trying to do is unlikely to work. The way in which
antechamber figures out bonding rules is based on how stable, closed-shell
ground-state molecules behave. You should not expect that the bond types,
charges, or force field parameters would work for a transition state.
If you are making your own force field parameters, then please realize that
the Amber energy function has no notion of a "bond type". Bonds are bonds,
and are not classified any further. (Internally, antechamber uses some bond
types for a couple of types of classification; you can read about these
at
http://amber.scripps.edu/antechamber/antechamber.pdf.)
....hope this helps...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Mar 02 2005 - 23:53:00 PST
