Dear Amber users,
When one is parameterizing for a small molecule say using the GAFF, how
useful is the comparison between frequencies obtained from NMODE for
that parameterization, and the QM "normal mode" frequencies from say a
HF/6-31G* Guassian "opt freq" calculation?
Of course, there is not IR absorption information, but should the value
of the frequencies generally agree?
Could this be considered a useful sanity check for a parameterization or
is the situation more complex?
regards,
Mark Williamson
http://dumb.ch.ic.ac.uk/~mjw99/
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Received on Sun Mar 05 2006 - 06:10:12 PST
