June 19, 2008
Oksana Tishchenko, Masahiro Higashi, Titus V. Albu, José C. Corchado, Yongho Kim, Jordi Villà, Jinhua Xing, Hai Lin, and Donald G. Truhlar
Department of Chemistry and Supercomputer Institute,
University of Minnesota, Minneapolis, MN 55455-0431, USA
MC-TINKER is a stand-alone program for carrying out MCMM calculations by the methods described in:
“Multiconfiguration Molecular Mechanics Algorithm for Potential Energy Surfaces of Chemical Reactions”
Y. Kim, J. C. Corchado, J. Villa, J. Xing, and D. G. Truhlar
Journal of Chemical Physics 112, 2718-2735 (2000).
“Molecular Mechanics for Chemical Reactions. A Standard Strategy for Using Multi-Configuration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling,”
T. V. Albu, J. C. Corchado, and D. G. Truhlar
Journal of Physical Chemistry A 105, 8465-8487 (2001).
“Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics Using Partial Electronic Structure Hessians”
H. Lin, J. Pu, T. V. Albu, and D. G. Truhlar
Journal of Physical Chemistry A 108, 4112-4124 (2004).
“Optimizing the performance of the multiconfiguration molecular mechanics method”
O. Tishchenko, and D. G. Truhlar
Journal of Physical Chemistry A 110, 13530-13536 (2006).
“Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics”
O. Tishchenko, and D. G. Truhlar
Journal of Chemical Theory and Computation 3, 938-948 (2007).
“Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method”
M. Higashi and D. G. Truhlar
Journal of Chemical Theory and Computation 4, 790-803 (2008).
MC-TINKER is based on TINKER-version 3.5mn4, which is a modified version of
TINKER 3.5 by Jay W. Ponder
Dept. of Biochemistry & Molecular Biophysics,
Washington University School of Medicine, St. Louis, MO 63110, USA
MC-TINKER-version 2008-2 PDF manual
APPENDIX: MCMM EquationsMC-TINKER is written in both FORTRAN 77 and FORTRAN 90.
The MC-TINKER package is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain MC-TINKER from Minnesota, print, fill out, and sign the license below and fax to him at 612-626-9390. You will then receive the password required for downloading by email. MC-TINKER distribution at Minnesota is currently being handled by Software Manager.
MC-TINKER-version 2008-2 license form
Download MC-TINKER-version 2008-2
Don Truhlar's Home Page
MC-TINKERATE Home Page
Jay Ponder's TINKER Home Page
Computational Chemistry at the University of Minnesota
Department of Chemistry at the University of Minnesota
This document last modified
Updated by: Software Manager