Federica Troni

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle–mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

ch (code pays fourni par la source)

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle–mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

ch (code pays fourni par la source)

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics

Federica Troni, Violette Gontran, Davide Grassano, Sara Bonella

We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electrostatics with the Mass-Zero constrained dynamics (MaZe) framework. In this formulation, the smooth long-range electrostatic potential is represented on a mesh as a zero-inertia …

ch (code pays fourni par la source)

Mass-zero constrained molecular dynamics for electrostatic interactions

Federica Troni, Davide Grassano, Jayashree Narayan, Benoı̂t Roux et autres

Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald sums and achieve semi-logarithmic scaling in the number of particles. …

ch, in, us (code pays fourni par la source)

Mass-Zero constrained molecular dynamics for electrostatic interactions

Federica Troni, Davide Grassano, Jayashree Narayan, Benoı̂t Roux et autres

Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald sums and achieve semi-logarithmic scaling in the number of particles. …