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DL_POLY 5.1.0 documentation
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User Manual:
Quick Word / INSTALL & RUN
Introduction
Force Fields
Integration Algorithms
Course Graining
Two-Temperature Model
Heat Flux
Correlation Functions
Exdenting DL_POLY_4 to reactive systems: the Empirical Valence Bond method
Construction and Execution
Data Files
The DL_POLY_4 Parallelisation and Source Code
Examples
Appendices
Appendix A: DL_POLY_4 Dissipative Particle Dynamics
Appendix B: DL_POLY_4 Boundary Conditions
Appendix C: DL_POLY_4 Macros
Appendix D: DL_POLY_4 Error Messages & User Action
Appendix E: DL_POLY_4 INSTALL Notes & README Wisdom
Bibliography
Appendices
ΒΆ
Appendix A: DL_POLY_4 Dissipative Particle Dynamics
Introduction
Outline of Method
Equation of state and dynamic properties
Derivation of Equilibrium
Summary of Dissipative Particle Dynamics
Appendix B: DL_POLY_4 Boundary Conditions
Introduction
No periodic boundary (
\(\texttt{imcon}~=~0\)
)
Cubic periodic boundaries (
\(\texttt{imcon}~=~1\)
)
Orthorhombic periodic boundaries (
\(\texttt{imcon}~=~2\)
)
Parallelepiped periodic boundaries (
\(\texttt{imcon}~=~3\)
)
Slab boundary conditions (
\(\texttt{imcon}~=~6\)
)
Appendix C: DL_POLY_4 Macros
cleanup
copy
gopoly
gui
select
store
Appendix D: DL_POLY_4 Error Messages & User Action
Introduction
The DL_POLY_4 Error Messages
Appendix E: DL_POLY_4 INSTALL Notes & README Wisdom
BUILDING
CODING STYLE
CONTRIBUTING
LICENCE
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Examples
Appendix A: DL_POLY_4 Dissipative Particle Dynamics
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