The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces

Fast divide-and-conquer algorithm for evaluating polarization in classical force fields

(2017) Dominique Nocito et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

(2017) Daniele Loco et al.   Journal of Chemical Theory and Computation

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations

(2017) Alex Albaugh et al.   Journal of Physical Chemistry Letters

An empirical extrapolation scheme for efficient treatment of induced dipoles

(2016) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

(2016) Félix Aviat et al.   Journal of Chemical Theory and Computation

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

(2015) Alex Albaugh et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient treatment of induced dipoles

(2015) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald

(2015) Louis Lagardère et al.   Journal of Chemical Theory and Computation

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

(2015) Chad W. Hopkins et al.   Journal of Chemical Theory and Computation

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

(2014) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

(2009) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS