Generalized coarse-grained model based on point multipole and Gay-Berne potentials.
This paper presents a general coarse-grained molecular mechanics model based on electric point multipole expansion and Gay-Berne [J. Chem. Phys. 74, 3316 (1981)] potential. Coarse graining of van der Waals potential is achieved by treating molecules as soft uniaxial ellipsoids interacting via a generalized anisotropic Gay-Berne function. The charge distribution is represented by point multipole expansion, including point charge, dipole, and quadrupole moments placed at the center of mass. The Gay-Berne and point multipole potentials are combined in the local reference frame defined by the inertial frame of the all-atom counterpart. The coarse-grained model has been applied to rigid-body molecular dynamics simulations of molecular liquids including benzene and methanol. The computational efficiency is improved by several orders of magnitude, while the results are in reasonable agreement with all-atom models and experimental data. We also discuss the implications of using point multipole for polar molecules capable of hydrogen bonding and the applicability of this model to a broad range of molecular systems including highly charged biopolymers.
Golubkov
Pavel A
PA
Department of Biomedical Engineering, University of Texas at Austin, Austin, Texas 78712, USA.
Ren
Pengyu
P
D000465:Algorithms; D001554:Benzene / Q000737:chemistry; D001704:Biopolymers / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D019281:Dimerization; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D012984:Software; D055672:Static Electricity
D001704:Biopolymers; D001554:Benzene; D000432:Methanol