Communication: Constrained molecular dynamics for polarizable models
نویسندگان
چکیده
منابع مشابه
Molecular dynamics study of polarizable ion models for molten AgBr.
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for alpha-AgI, to which the induced dipole polarization of the ions is added. In the first (PIM1) the dipole moments are only induced by the local electric field, while...
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We present, for the first time, scalable polarizable molecular dynamics (MD) simulations within a polarizable continuum solvent with molecular shape cavities and exact solution of the mutual polarization. The key ingredients are a very efficient algorithm for solving the equations associated with the polarizable continuum, in particular, the domain decomposition Conductor-like Screening Model (...
متن کاملPolarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane
Force field parameters for polarizable coarse-grained (CG) supra-atomic models of liquid cyclohexane are proposed. Two different bead sizes were investigated, one representing two fine-grained (FG) CH(2)r united atoms of the cyclohexane ring, and one representing three FG CH(2)r united atoms. Electronic polarizability is represented by a massless charge-on-spring particle connected to each CG b...
متن کاملHybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.
We present the implementation of a Born-Oppenheimer (BO) hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) strategy using density functional theory (DFT) and the polarizable AMOEBA force field. This approach couples the Gaussian and Tinker suite of programs through a variational formalism allowing for a full self-consistent relaxation of both the AMOEBA induced dipole...
متن کاملInteractions of polarizable media in water: a molecular dynamics approach.
We investigate the interactions of polarizable solutes in water as a function of the solute permittivity. A generic and computationally efficient simulation methodology for the investigation of systems involving dielectric discontinuities is introduced. We report results for interactions between two polarizable cylindrical solutes of nanometer dimensions, which demonstrate that the interactions...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5055704