From owner-chemistry@ccl.net Mon Jan 23 20:09:01 2017
From: "Shuying Li shyli*umich.edu" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Tinker-mm3 parameters undefined
Message-Id: <-52611-170123171925-28058-tkaFV3wG1GXTquwC91ZTkA:_:server.ccl.net>
X-Original-From: "Shuying  Li" <shyli .. umich.edu>
Date: Mon, 23 Jan 2017 17:19:23 -0500


Sent to CCL by: "Shuying  Li" [shyli^_^umich.edu]
Dear all,

I am trying to use MM3 in Tinker to do MD for tetrathiotetracene. 

However there're many parameters missing including bond-streching, angle, torsion, out-of-plane parameter regarding the S"-S-S- DISULFIDE" and C(BENZENE). How I can get those parameters for MM3 force field? 

I have found the code on CCL 
http://www.ccl.net/cca/software/SOURCES/C/mm2_params/index.shtml
which can select them from known parameters based on the similarity of atom types. However it requires KONST89.MM3, which I cannot found. And also the first 5 rows of the input file sample(http://www.ccl.net/cca/software/SOURCES/C/mm2_params/thiophene.mm2.shtml) seems disordered. 
Has any one used this code before? How can I get KONST89.MM3(is it the same as mm3.prm in Tinker?) and what the correct form of input file should be?

Thank you very much!

Shuying