Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle

A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics

(2010) Prateek K. Jha et al.   Journal of Chemical Theory and Computation

Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems

(2010) De-Li Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Sum-Frequency Generation Spectroscopy at the Water/Lipid Interface: Molecular Dynamics Simulation Study

(2010) Yuki Nagata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Removing systematic errors in interionic potentials of mean force computed in molecular simulations using reaction-field-based electrostatics

(2009) Andrij Baumketner   JOURNAL OF CHEMICAL PHYSICS

Evaluation of melting point of UO2 by molecular dynamics simulation

(2009) Tatsumi Arima et al.   JOURNAL OF NUCLEAR MATERIALS

Molecular Dynamics Simulations of a Reversibly Folding β-Heptapeptide in Methanol: Influence of the Treatment of Long-Range Electrostatic Interactions

(2009) Maria M. Reif et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Using the isotropic periodic sum method to calculate long-range interactions of heterogeneous systems

(2008) Xiongwu Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Application of MDGRAPE-3, a special purpose board for molecular dynamics simulations, to periodic biomolecular systems

(2008) Gota Kikugawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations

(2008) Séverine Queyroy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Coarse-graining in Interaction Space: An Analytical Approximation for the Effective Short-ranged Electrostatics†

(2008) Qiang Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Consistent Molecular Dynamics Scheme Applying the Wolf Summation for Calculating Electrostatic Interaction of Particles

(2008) Ikuo Fukuda et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN