title: Deriving static atomic multipoles from the electrostatic potential.
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.
authors.affiliation: Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck , 6020 Innsbruck, Austria.
authors.forename: Christian
authors.initials: C
authors.lastname: Kramer
authors.forename: Tristan
authors.initials: T
authors.lastname: Bereau
authors.forename: Alexander
authors.initials: A
authors.lastname: Spinn
authors.forename: Klaus R
authors.initials: KR
authors.lastname: Liedl
authors.forename: Peter
authors.initials: P
authors.lastname: Gedeck
authors.forename: Markus
authors.initials: M
authors.lastname: Meuwly
mesh_terms: D000433:1-Propanol / Q000737:chemistry*; D000465:Algorithms; D000440:Butanols / Q000737:chemistry*; D002082:Butylamines / Q000737:chemistry*; D000431:Ethanol / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012984:Software; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000440:Butanols; D002082:Butylamines; D000431:Ethanol; D000433:1-Propanol