CHARMMRATE is a module of CHARMM for interfacing POLYRATE to CHARMM.
The prospective user of CHARMMRATE-version 1.0 needs to obtain:
The prospective user of CHARMMRATE-version 2.0 needs to obtain:
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:
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.
CRATE - version 9.0.1 is licensed under the Apache License, Version 2.0.
The manual of CRATE - version 9.0.1 is licensed under CC-BY-4.0.
Publications of results obtained with the CRATE - version 9.0.1 software should cite the program and/or the article describing the program.
No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.
The use of the CRATE - version 9.0.1 implies acceptance of the terms of the licenses. The software may be downloaded here.