Table of Contents
DL_POLY A Parallel Molecular Dynamics Simulation Package
DL_POLY Origin
Target Systems
Target Systems
The DL_POLY Force Field
Molecular Forces
Molecular Forces Examples
Molecular Forces Examples
Molecular Forces Examples
Molecular Forces Examples
Boundary Conditions
Molecular Dynamics Algorithms/Ensembles
Molecular Dynamics Algorithms/Ensembles
Molecular Dynamics Algorithms/Ensembles
Electrostatic Calculations
Replicated Data MD Algorithm
Why Replicated Data?
Why Not Replicated Data?
Replicated Data Force Decomposition
RD Scheme for Distributing Bond Forces
Pair Forces and Verlet Neighbour List
Verlet Neighbour List - Serial Form
Verlet Neighbour List - Parallel Form
Verlet Neighbour List - Excluded Atoms
DL_POLY Scaling and Performance (T3D)
Coulombic Systems
The Ewald Sum
Ewald Sum Parallelization
Ewald Sum Parallelization
Ewald Sum Parallelization
RD Ewald k-Space Performance & Scaling
Comments
Bond Constraint Dynamics
Bond Constraints
RD-SHAKE: Division of Molecules
RD-SHAKE: Shared Atoms
RD-SHAKE - Outline
RD-SHAKE - Outline
RD-SHAKE: Sharing Atoms (1)
RD-SHAKE: Sharing Atoms (2)
DL_POLY Component Performance
Information
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Author: Authorized User
Email: w.smith@dl.ac.uk
Other information:
Computational Science and Engineering
CCLRC Daresbury Laboratory
Daresbury
Warrington WA4 4AD
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