Hi--
I came across a couple of missing gaff parameters and would
like some feedback on copying existing ones.
Specifically, what's missing are two angle terms for the 'nh'
atom type, an amine nitrogen connected to one or more aromatic rings.
These are the two angle terms missing (as a quote out of
leap):
Could not find angle parameter: h1 - c3 - nh
Could not find angle parameter: c3 - c3 - nh
I have edited my gaff.dat file as follows and would like to
know if the approximations I make by using n3 as interchangable with
nh are reasonable or if anyone has any experience that would suggest
better terms:
h1-c3-n3 49.5 109.39 NEW_MP2/6-31G
h1-c3-nh 49.5 109.39 copied h1-c3-n3
c3-c3-n3 66.1 110.95 NEW_MP2/6-31G
c3-c3-nh 66.1 110.95 copied c3-c3-n3
thanks,
--Matt
*******************************************************************
Matthew Randolph Lee, Ph.D.
Computational Scientist phone: (858)410-6534
Lion Bioscience Inc. fax: (858)410-6665
9880 Campus Point Drive e-mail: matthew.lee_at_lionbioscience.com
San Diego, CA 92121
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Received on Fri Aug 16 2002 - 14:55:44 PDT
