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- Title
The QM-MM interface for CHARMM-deMon.
- Authors
LEV, BOGDAN; RUI ZHANG; DE LA LANDE, AURÉLIEN; SALAHUB, DENNIS; NOSKOV, SERGEI YU
- Abstract
We present a new QM/MM interface for fast and efficient simulations of organic and biological molecules. The CHARMM/deMon interface has been developed and tested to perform minimization and atomistic simulations for multi-particle systems. The current features of this QM/MM interface include readability for molecular dynamics, tested compatibility with Free Energy Perturbation simulations (FEP) using the dual topology/single coordinate method. The current coupling scheme uses link atoms, but further extensions of the code to incorporate other available schemes are planned. We report the performance of different levels of theory for the treatment of the QM region, while the MM region was represented by a classical force-field (CHARMM27) or a polarizable force-field based on a simple Drude model. The current QM/MM implementation can be coupled to the dual-thermostat method and the VV2 integrator to run molecular dynamics simulations. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010
- Subjects
GIBBS' free energy; MOLECULAR dynamics; MOLECULES; PARTICLES; THERMOSTAT
- Publication
Journal of Computational Chemistry, 2010, Vol 31, Issue 5, p1015
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.21387