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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 INPUT Files
    • New Control Files
    • The OUTPUT Files
  • The DL_POLY_4 Parallelisation and Source Code
  • Examples
  • Appendices
  • Bibliography

Data FilesΒΆ

  • The INPUT Files
    • The CONTROL File
    • The CONFIG File
    • The FIELD File
    • The MPOLES File
    • The REFERENCE File
    • The REVOLD File
    • The TABVDW File
    • The TABEAM File
    • The TABBND, TABANG, TABDIH & TABINV Files
    • The DUMP_E File
    • The Ce.dat, Ke.dat, De.dat and g.dat Files
    • The HISTORY/HISTORF File
    • The SETEVB File
    • The KPOINTS File
  • New Control Files
    • Introduction
    • Adding new keywords
    • Going from old to new
  • The OUTPUT Files
    • The HISTORY File
    • The MSDTMP File
    • The DEFECTS File
    • The RSDDAT File
    • The CFGMIN File
    • The OUTPUT File
    • The HEATFLUX File
    • The PP_CONT File
    • The REVCON File
    • The REVIVE File
    • The DUMP_E File
    • The RDFDAT File
    • The USRDAT File
    • The ZDNDAT File
    • The VAFDAT Files
    • The INTDAT, INTPMF & INTTAB Files
    • The STATIS File
    • The LATS_E and LATS_I Files
    • The PEAK_E and PEAK_I Files
    • The POPEVB Files
    • The ICOORD, CCOORD and ADFDAT files
    • The CURRENTS file
<Warning and Error Processing
The INPUT Files>
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