Subject: [Fwd: CCL:MMFF atom typing question...]

From: Richard Gillilan <[email-masked]>
Date: Mon, 07 Jul 1997 10:09:11 -0400

Joe: Sorry I'm responding to this so late, but I've been 
     out of town. Perhaps Halgren has responded to you on
     this already. If so, I'd like to know what he said.

     The MMFF atom-type assignment for N1 in Imidazole in Table V, 
     p 534 seems to be consistent with a coord. number of 3 so I've
     been assuming the 2 is a typo. There are also two unrelated typos
     in the Imidazole entry for H2 and H4 that gives them atom numers
     of 15 instead of 5. 

 Another question you or others may know the answer to:

    The Bond-type index BT defined by Halgren on page 620 seems
    to have a value of either 0 or 1. There is one exception:
    the  entry ( 4  37   58   -0.3500   #C94) in the bond-charge
    increment table. What does this mean? Any ideas?

Richard

Richard Gillilan
Cornell Theory Center
[email-masked]

Subject: CCL:MMFF atom typing question...
From: [email-masked] (Joe M Leonard)
To: [email-masked]
Date: Fri, 27 Jun 1997 09:45:27 -0400

Folks,

	Looking at the Merck Molecular FF articles (J Comp Chem 17,490(1996)),
I am confused by the NPYL atom type.  IN the Supplementary Material,
this is called a pyrrole-like N, but the table on P. 507 only indicates
TWO bound atoms, rather than the three in pyrrole...

	Am I missing something, or is this a type in the table?

Thanks in advance!

Joe Leonard
[email-masked]

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