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DL_POLY 5.3.0 documentation
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User Manual:
Quick Word / INSTALL & RUN
Introduction
Force Fields
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
Appendix A: DL_POLY_5 Boundary Conditions
Appendix B: DL_POLY_5 Macros
Appendix C: DL_POLY_5 Error Messages & User Action
Appendix D: DL_POLY_4 INSTALL Notes & README Wisdom
Building notes
FAQ
Coding Style
Units
General Style
Contribution workflow and the review process
Bibliography
Appendices
ΒΆ
Appendix A: DL_POLY_5 Boundary Conditions
Introduction
No periodic boundary (
imcon
0)
Cubic periodic boundaries (
imcon
1)
Orthorhombic periodic boundaries (
imcon
2)
Parallelepiped periodic boundaries (
imcon
3)
Slab boundary conditions (
imcon
6)
Appendix B: DL_POLY_5 Macros
cleanup
copy
gopoly
gui
select
store
Appendix C: DL_POLY_5 Error Messages & User Action
Introduction
The DL_POLY_5 Error Messages
Appendix D: DL_POLY_4 INSTALL Notes & README Wisdom
BUILDING
Building notes
Standard MPI
Serial
Optimisation flags
Debugging, or when things go unexpected
Building with KIM support
Building with PLUMED support
building with FORD API Documentation
FAQ
On Ubuntu machines
Intel MPI
CODING STYLE
Coding Style
Units
General Style
Modular structure
Specification Statements
Comments
Ford and Doxygen
Procedures
Allocatable Data and Pointers
CONTRIBUTING
Contribution workflow and the review process
Golden rules
Issues
Review
Using the git for development
Code Coverage
LICENCE
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Examples
Appendix A: DL_POLY_5 Boundary Conditions
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