POLYRATE Home Page


June 2010

POLYRATE 2010-A: Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics

Jingjing Zheng, Shuxia Zhang, Benjamin J. Lynch, José C. Corchado, Yao-Yuan Chuang,
Patton L. Fast, Wei-Ping Hu, Yi-Ping Liu, Gillian C. Lynch, Kiet A. Nguyen,
Charles F. Jackels, Antonio Fernandez Ramos, Benjamin A. Ellingson, Vasilios S. Melissas,
Jordi Villà, Ivan Rossi, Elena. L. Coitiño, Jingzhi Pu, Titus V. Albu
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

Rozeanne Steckler
Northwest Alliance for Computational Science & Engineering
Oregon State University, Corvallis, Oregon 97331

Bruce C. Garrett
Environmental Molecular Sciences Laboratory
Pacific Northwest Laboratory
Richland, Washington 99352

Alan D. Isaacson
Department of Chemistry and Biochemistry
Miami University Oxford, Ohio 45056

and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

POLYRATE status:

Most recent version: 2010-A
Date of most recent version: June 16, 2010
Date of most recent manual update: June 16, 2010

POLYRATE 2010-A description:

    POLYRATE-recent revision history
    POLYRATE-version 2010-A abstract
    POLYRATE-version 2010-A manual in PDF format (3 Mb)
    POLYRATE tutorial in PDF format

To obtain POLYRATE:

The POLYRATE package is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain POLYRATE from Minnesota, print, fill out, and sign the license below and either fax it to him at 612-626-9390 or scan it and send it as an e-mail attachment to software@comp.chem.umn.edu. You will then receive the password required for downloading by email. POLYRATE distribution at Minnesota is currently being handled by Software Manager.

POLYRATE 2010-A is not reverse compatible with all previous versions of the interface programs. New versions of these programs will be released. Earlier versions of the code that are still used in some derived codes are also available, in particular:


POLYRATE 9.7, which is used in JAGUARATE 2007 and NWCHEMRATE 2007.
POLYRATE 9.1, which is used in MC-TINKERATE 9.1
POLYRATE 9.0, which is used in CRATE-version 9.0.1
POLYRATE 8.5.1, which is used in AMSOLRATE 8.6 and MORATE 8.6.

License:

Software:

Enhancements:

Bibliography:

Old POLYRATE announcments

Links to direct dynamics programs that interface POLYRATE with various electronic structure codes

Links to other pages of interest:


This document last modified Friday, 25-Feb-2011 11:33:14 CST
Updated by:  Software Manager