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research article

A Variational Definition of Electrostatic Potential Derived Charges

Laio, Alessandro
•
Gervasio, Francesco Luigi
•
VandeVondele, Joost
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2004
The Journal of Physical Chemistry B

In a recent work [Laio, A., VandeVondele, J., Rothlisberger, U. J. Phys. Chem. B 2002 106, 7300] a novel method has been proposed to define dynamical electrostatic potential derived (D-RESP) charges for systems described within a quantum mechanics/mol. mechanics (QM/MM) scheme. Here, we derive the analytic dependence of these charges on the quantum charge d. and on the at. positions. This variational property can be exploited for defining interaction potentials between the quantum and the classical subsystems that depend explicitly on the value of the D-RESP charges. Such potentials can be used for a multitude of different purposes, such as improving the computational efficiency of the electrostatic coupling between the QM and the MM subsystems and for defining a QM/MM analog of the exclusion schemes commonly used in classical biomol. force fields. [on SciFinder (R)]

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Type
research article
DOI
10.1021/jp0496405
Web of Science ID

WOS:000221833400063

Author(s)
Laio, Alessandro
Gervasio, Francesco Luigi
VandeVondele, Joost
Sulpizi, Marialore  
Rothlisberger, Ursula  
Date Issued

2004

Published in
The Journal of Physical Chemistry B
Volume

108

Issue

23

Start page

7963

End page

7968

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/20.500.14299/226206
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