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.