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Formation of a dual hydrogen bond in the N–H[centered ellipsis]C=O moiety in the indole-(N-methylacetamide)1 cluster revealed by IR-dip spectroscopy with natural bond orbital analysis
IR-dip spectra in the NH stretch regions have been measured for the S0 state of the indole/N-methylacetamide 1:1 clusters (Ind-NMA1). We identified two structural isomers of Ind-NMA1 that possess an N...
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The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
For a system which undergoes electron or energy transfer in a polar solvent, we define the diabatic states to be the initial and final states of the system, before and after the nonequilibrium transfe...

Langevin thermostat for rigid body dynamics

J. Chem. Phys. 130, 234101 (2009); doi:10.1063/1.3149788

Published 15 June 2009

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Ruslan L. Davidchack, Richard Handel, and M. V. Tretyakov
Department of Mathematics, University of Leicester, Leicester LE1 7RH, United Kingdom
We present a new method for isothermal rigid body simulations using the quaternion representation and Langevin dynamics. It can be combined with the traditional Langevin or gradient (Brownian) dynamics for the translational degrees of freedom to correctly sample the canonical distribution in a simulation of rigid molecules. We propose simple, quasisymplectic second-order numerical integrators and test their performance on the TIP4P model of water. We also investigate the optimal choice of thermostat parameters. ©2009 American Institute of Physics
History: Received 27 January 2009; accepted 15 May 2009; published 15 June 2009
Permalink: http://link.aip.org/link/?JCPSA6/130/234101/1
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KEYWORDS and PACS

Keywords
PACS
  • 05.40.Jc
    Brownian motion
  • 02.70.Ns
    Molecular dynamics and particle methods
  • YEAR: 2009

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ISSN:
0021-9606 (print)   1089-7690 (online)
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