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research article

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

VandeVondele, Joost
•
Rothlisberger, Ursula  
2000
The Journal of Chemical Physics

We present a method for calcg. multidimensional free energy surfaces within the limited time scale of a first-principles mol. dynamics scheme. The sampling efficiency is enhanced using selected terms of a classical force field as a bias potential. This simple procedure yields a very substantial increase in sampling accuracy while retaining the high quality of the underlying ab initio potential surface and can thus be used for a parameter free calcn. of free energy surfaces. The success of the method is demonstrated by the applications to two gas phase mols., ethane and peroxynitrous acid, as test case systems. A statistical anal. of the results shows that the entire free energy landscape is well converged within a 40 ps simulation at 500 K, even for a system with barriers as high as 15 kcal/mol. [on SciFinder (R)]

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Type
research article
DOI
10.1063/1.1289527
Author(s)
VandeVondele, Joost
Rothlisberger, Ursula  
Date Issued

2000

Published in
The Journal of Chemical Physics
Volume

113

Issue

12

Start page

4863

End page

4868

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/20.500.14299/226154
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