On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations
Article first published online: 19 DEC 2011
Copyright © 2011 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 33, Issue 4, pages 363–378, 5 February 2012
How to Cite
Meier, K., Thiel, W. and van Gunsteren, W. F. (2012), On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. J. Comput. Chem., 33: 363–378. doi: 10.1002/jcc.21962
- Issue published online: 10 JAN 2012
- Article first published online: 19 DEC 2011
- Manuscript Accepted: 11 SEP 2011
- Manuscript Revised: 10 SEP 2011
- Manuscript Received: 1 JUL 2011
- National Competence Center for Research (NCCR) in Structural Biology (Swiss National Science Foundation). Grant Number: 200020-121913
- European Research Council. Grant Number: 228076
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