title: Higher order multipole moments for molecular dynamics simulations.
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.
authors.affiliation: Department of Chemistry, University of Basel, 4056 Basel, Switzerland.
authors.forename: Nuria
authors.initials: N
authors.lastname: Plattner
authors.forename: Markus
authors.initials: M
authors.lastname: Meuwly
mesh_terms: D000409:Alanine / Q000737:chemistry; D000465:Algorithms; D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D055672:Static Electricity; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D000409:Alanine