Subject: Spartan: MM2 parameters problems

From: [email-masked] (Jeffrey L. Nauss)
Date: Wed, 21 May 1997 11:37:46 -0400

We have a student here using Sparatan to examine silarylene siloxanes.  He has
no problem when carbon is substituted for the silicons.  However, when
he includes the silicone atoms, he gets the following in the output file:

SPARTAN MECHANICS (MM2) PROGRAM:  SGI/R4K  Release 4.1 a2
  (Job run on ucmodl.che.uc.edu)

test

Missing angle parameter: 2 19 6  0 (2 1 13)

Not being familiar with Spartan, I cannot make any sense out of this error
message.  I suspect that some valance bond angle parameter is missing for the
silicon atom but which one?  Looking in the params.MM2 I do not see any
indication of what atoms correspond to which set of parameters.

Any suggestions will be helpful.  Thank you in advance.

-- 
  Jeffrey L. Nauss, PhD           Telephone: 513-556-0148          
  Dir. Molec. Model. Serv.        Fax:       513-556-9239
  Department of Chemistry         e-mail: [email-masked]    
  University of Cincinnati        URL http://www.che.uc.edu/~nauss