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Higher order multipole moments for molecular dynamics simulations

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Abstract

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.

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Notes

  1. Multipole parameters identical to those from Table 2 for all molecules considered can be obtained from the authors on request.

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Acknowledgement

The authors gratefully acknowledge financial support from the Swiss National Science Foundation.

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Authors and Affiliations

  1. Department of Chemistry, University of Basel, 4056, Basel, Switzerland

    Nuria Plattner & Markus Meuwly

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  1. Nuria Plattner
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  2. Markus Meuwly
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Correspondence to Markus Meuwly.

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Plattner, N., Meuwly, M. Higher order multipole moments for molecular dynamics simulations. J Mol Model 15, 687–694 (2009). https://doi.org/10.1007/s00894-009-0465-6

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  • DOI: https://doi.org/10.1007/s00894-009-0465-6

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