A New Method for Treating Drude Polarization in Classical Molecular Simulation
- Author(s): Albaugh, A
- Head-Gordon, T
- et al.
Published Web Locationhttps://doi.org/10.1021/acs.jctc.7b00838
© 2017 American Chemical Society. With polarization becoming an increasingly common feature in classical molecular simulation, it is important to develop methods that can efficiently and accurately evaluate the many-body polarization solution. In this work, we expand the theoretical framework of our inertial extended Langrangian, self-consistent field iteration-free method (iEL/0-SCF), introduced for point induced dipoles, to the polarization model of a Drude oscillator. When applied to the polarizable simple point charge model (PSPC) for water, our iEL/0-SCF method for Drude polarization is as stable as a well-converged SCF solution and more stable than traditional extended Lagrangian (EL) approaches or EL formulations based on two temperature ensembles where Drude particles are kept "colder" than the real degrees of freedom. We show that the iEL/0-SCF method eliminates the need for mass repartitioning from parent atoms onto Drude particles, obeys system conservation of linear and angular momentum, and permits the extension of the integration time step of a basic molecular dynamics simulation to 6.0 fs for PSPC water.
Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.