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research article

Estimating equilibrium properties from non-Hamiltonian dynamics

VandeVondele, Joost
•
Rothlisberger, Ursula  
2001
The Journal of Chemical Physics

We derived an expression that enables the accurate estn. of equil. properties using non-Hamiltonian dynamics. The major advantage of our scheme is that a time av. over a single non-Hamiltonian trajectory can be employed instead of an ensemble av. Hence, it can directly be used in std. mol. dynamics simulations. The connection between non-Hamiltonian dynamics and equil. properties was established by assigning to the individual frames of the trajectory a wt. that was based on the fluctuations of the phase space compression factor. Addnl., a simple scheme that takes into account only fluctuation of a given max. duration was introduced to reduce the statistical error. By systematically extending the duration of the allowed fluctuations, increasingly accurate results can be obtained. Non-Hamiltonian dynamics schemes that are capable to enhance sampling efficiency are applied to two model systems in order to demonstrate the practical performance of our approach for the calcn. of equil. free energy differences and probability d. profiles. [on SciFinder (R)]

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Type
research article
DOI
10.1063/1.1403689
Author(s)
VandeVondele, Joost
Rothlisberger, Ursula  
Date Issued

2001

Published in
The Journal of Chemical Physics
Volume

115

Issue

17

Start page

7859

End page

7864

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226167
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