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[chemistry-request { *at * } ccl.net]

>From berry { *at * } rainbow.uchicago.edu  Fri Jan 18 00:28:56 1991
 Date: Thu, 17 Jan 91 23:23:02 CST
 From: berry { *at * } rainbow.uchicago.edu (R.Stephen Berry)
 To: chemistry { *at * } ccl.net
 Date: Fri, 18 Jan 91 07:24:22 -0500
 From: chemistry-request { *at * } ccl.net
 Status: RO
 >From grfamini { *at * } CRDEC4.APGEA.ARMY.MIL  Fri Jan 18 07:24:13 1991
 Date:     Fri, 18 Jan 91 7:15:24 EST
 From: George R Famini <grfamini { *at * } CRDEC4.APGEA.ARMY.MIL>
 To: chemistry%ccl.net%crdec7 { *at * } crdec7.apgea.army.mil
 Subject:  Computational Chemistry at MARM
 Date: Fri, 18 Jan 91 07:54:57 -0500
 From: chemistry-request { *at * } ccl.net
 Status: RO
 >From FAX0236 { *at * } uoft02.utoledo.edu  Fri Jan 18 07:54:52 1991
 Date: Fri, 18 Jan 91 07:59 EST
 From: "DOUGLAS A. SMITH" <FAX0236 { *at * } uoft02.utoledo.edu>
 Subject: MM3 question
 To: chemistry { *at * } ccl.net
 Date:     Fri, 18 Jan 91 12:37:51 EST
 From: George R Famini <grfamini { *at * } CRDEC4.APGEA.ARMY.MIL>
 To: chemistry-request%ccl.net%crdec7 { *at * } crdec7.apgea.army.mil
 Subject:  Re:  MM3
 Status: RO
 Doug:
 What is MM3 having trouble with?  The stretch, bend or dihedral parameters?
 Do you have the carbonyl carbons assigned as the correct type (it used to
 be type 3 in MM2)?  Those carbons are not treated as double bond carbons,
 (type 2 in MM2), and consequently there were/are no type 2 to type 7
 parameters.  At least that's the way things used to be.  (As you well know)
 I haven't used molecular mechanics in a while, and things might have
 changed, but if you haven't already thought of the above, it is a simple
 thing to fix, and (as we found out the hard way) a common mistake.
 				George