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Deriving static atomic multipoles from the electrostatic potential

Kramer, Christian and Bereau, Tristan and Spinn, Alexander and Liedl, Klaus R. and Gedeck, Peter and Meuwly, Markus. (2013) Deriving static atomic multipoles from the electrostatic potential. Journal of Chemical Information and Modeling, 53 (12). pp. 3410-3417.

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Official URL: http://edoc.unibas.ch/dok/A6223426

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Abstract

The description of molecular systems using multipolar electrostatics calls for automated methods to fit the necessary parameters. In this paper, we describe an open-source software package that allows fitting atomic multipoles (MTPs) from the ab initio electrostatic potential by adequate atom typing and judicious assignment of the local axis system. By enabling the simultaneous fit of several molecules and/or conformations, the package addresses issues of parameter transferability and lack of sampling for buried atoms. We illustrate the method by studying a series of small alcohol molecules, as well as various conformations of protonated butylamine.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Publisher:American Chemical Society
ISSN:0095-2338
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:07 Dec 2016 12:23
Deposited On:27 Mar 2014 13:12

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