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DL_POLY 5.3.0 documentation
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User Manual:
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Introduction
Force Fields
Integration Algorithms
Introduction
Bond Constraints
Potential of Mean Force (PMF) Constraints and the Evaluation of Free Energy
Thermostats
Barostats
Rigid Bodies and Rotational Integration Algorithms
Equilibration
Coarse Graining
Two-Temperature Model
Currents
Heat Flux
Elastic Constants
Correlation Functions
Extending DL_POLY_5 to reactive systems: the Empirical Valence Bond method
Dissipative Particle Dynamics (DPD)
Construction and Execution
Data Files
The DL_POLY_4 Parallelisation and Source Code
Examples
Appendices
Bibliography
Integration Algorithms
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Introduction
Bond Constraints
Potential of Mean Force (PMF) Constraints and the Evaluation of Free Energy
Thermostats
Evans Thermostat (Gaussian Constraints)
Langevin Thermostat
Andersen Thermostat
Berendsen Thermostat
Nosé-Hoover Thermostat
Gentle Stochastic Thermostat
Dissipative Particle Dynamics Thermostat
Barostats
Instantaneous pressure and stress
Langevin Barostat
Berendsen Barostat
Nosé-Hoover Barostat
Martyna-Tuckerman-Klein Barostat
Rigid Bodies and Rotational Integration Algorithms
Description of Rigid Body Units
Integration of the Rigid Body Equations of Motion
Thermostats and Barostats coupling to the Rigid Body Equations of Motion
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