Repository: Freie Universit├Ąt Berlin, Math Department

Higher order multipole moments for molecular dynamics simulations

Plattner, N. and Meuwly, M. (2009) Higher order multipole moments for molecular dynamics simulations. Journal of Molecular Modeling, 15 (6). pp. 687-694. ISSN 1610-2940

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In conventional force fields, the electrostatic potential is represented by atom-centred point charges. This choice is in principle arbitrary, but technically convenient. Point charges can be understood as the first term of multipole expansions, which converge with an increasing number of terms towards the accurate representation of the molecular potential given by the electron density distribution. The use of multipole expansions can therefore improve the force field accuracy. Technically, the implementation of atomic multipoles is more involved than the use of point charges. Important points to consider are the orientation of the multipole moments during the trajectory, conformational dependence of the atomic moments and stability of the simulations which are discussed here.

Item Type:Article
Subjects:Biological Sciences > Molecular Biology
ID Code:1245
Deposited By: BioComp Admin
Deposited On:19 Apr 2013 14:30
Last Modified:19 Apr 2013 14:30

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