CRATE Home Page

CRATE-version 9.0.1

CRATE is a package supporting the CHARMMRATE module of CHARMM.  It contains a utility for modifying POLYRATE for use with CHARMMRATE, and it contains two test runs demonstrating the use of CHARMMRATE for enzyme reaction simulations.

CHARMMRATE is a module of CHARMM for interfacing POLYRATE to CHARMM.

The prospective user of CHARMMRATE-version 1.0 needs to obtain:
 

1. CHARMM-version 27b2, 27b1, or 28b2 (this contains CHARMMRATE-1.0 as a module)
2. POLYRATE-version 9.0 or later is recommended
3. CRATE-version 9.0.1


The prospective user of CHARMMRATE-version 2.0 needs to obtain:
 

1. CHARMM-version 28b3 or later (when available, this will contain CHARMMRATE-2.0 as a module)
2. POLYRATE-version 9.0 or later is recommended
3. CRATE-version 9.0.1


A CHARMM license and the CHARMM program should be obtained from an academic or commercial CHARMM licenser.

POLYRATE can be obtained from its home page:

 
• POLYRATE:  POLYRATE Home Page

CRATE description:

CRATE-9.0.1 manual

CHARMMRATE-2.0 manual

CHARMMRATE-1.0 manual

CRATE-8.1.1 manual (of historical interest only)

Please see http://comp.chem.umn.edu/charmmrate/ for more information.

The structure used as a starting point for simulating the hydride transfer step in the xylose isomerase reaction ["Hydride Transfer Catalyzed by Xylose Isomerase: Mechanism and Quantum Effects," M. Garcia-Viloca, C. Alhambra, D. G. Truhlar, and J. Gao, Journal of Computational Chemistry 24, 177-190 (2003)] is available in PDB format.

Availability of CRATE:

CRATE 9.0.1 user or group license form
CRATE 9.0.1 site license form
download CRATE 9.0.1 from our Distribution Site

Links to other pages of interest:

Don Truhlar's Home Page
Jiali Gao's Home Page
Mireia Garcia-Viloca's Home Page
Computational Chemistry at the University of Minnesota
Minnesota Supercomputing Institute
Department of Chemistry at the University of Minnesota