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Scope of Chapter
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THE DL_POLY_2 USER MANUAL
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Other Information
Contents
Index
DL_POLY_2 Force Fields and Algorithms
Subsections
Scope of Chapter
The DL_POLY_2 Force Field
The Intramolecular Potential Functions
Bond Potentials
Distance Restraints
Valence Angle Potentials
Angular Restraints
Dihedral Angle Potentials
Improper Dihedral Angle Potentials
Inversion Angle Potentials
Tethering Forces
Frozen Atoms
The Intermolecular Potential Functions
Short Ranged (van der Waals) Potentials
Metal Potentials
Three Body Potentials
Four Body Potentials
External Fields
Long Ranged Electrostatic (Coulombic) Potentials
Atomistic and Charge Group Implementation
Direct Coulomb Sum
Truncated and Shifted Coulomb Sum
Coulomb Sum with Distance Dependent Dielectric
Ewald Sum
Smoothed Particle Mesh Ewald
Hautman Klein Ewald (HKE)
Reaction Field
Dynamical Shell Model
Integration algorithms
Bond Constraints
Potential of Mean Force (PMF) Constraints and the Evaluation of Free Energy
Thermostats
Nosé- Hoover Thermostat
Berendsen Thermostat
Gaussian Constraints
Barostats
The Hoover Barostat
Berendsen Barostat
Rigid Bodies and Rotational Integration Algorithms
Description of Rigid Body Units
Integration of the Rigid Body Equations of Motion
Linked Rigid Bodies
The DL_POLY_2 Multiple Timestep Algorithm
The DL_POLY_2 RESPA Multiple Timestep Implementation
DL_POLY Parallelisation
The Replicated Data Strategy
Distributing the Intramolecular Bonded Terms
Distributing the Nonbonded Terms
Modifications for the Ewald Sum
Three Body Forces
Metal Potentials
Summing the Atomic Forces
The RD-SHAKE and Parallel QSHAKE Algorithms
W Smith 2003-05-12
