A partial nudged elastic band implementation for use with large or explicitly solvated systems
Article first published online: 27 AUG 2009
Copyright © 2009 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 109, Issue 15, pages 3781–3790, December 2009
How to Cite
Bergonzo, C., Campbell, A. J., Walker, R. C. and Simmerling, C. (2009), A partial nudged elastic band implementation for use with large or explicitly solvated systems. Int. J. Quantum Chem., 109: 3781–3790. doi: 10.1002/qua.22405
- Issue published online: 25 SEP 2009
- Article first published online: 27 AUG 2009
- Manuscript Accepted: 29 JUN 2009
- Manuscript Received: 8 MAY 2009
- NIH. Grant Numbers: CA17395, GM61678
- NSF. Grant Number: 0549370
- National Computational Science Alliance grant. Grant Number: MCA02N028
- U.S. Department of Energy (the State of New York). Grant Number: DE-AC02-98CH10886
- UC Lab award. Grant Number: 09-LR-06-117792
- DoE SciDAC grant. Grant Number: DEAC36-99G0-10337
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