AMBER Archive (2006)

Subject: AMBER: Nmode vs QM Freq Calculation

From: Mark Williamson (Mark.Williamson_at_imperial.ac.uk)
Date: Wed Mar 01 2006 - 05:28:57 CST

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/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu