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Scope of Chapter
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THE DL_POLY_2 USER MANUAL
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The DL_POLY_2 Internal Error
Contents
Index
DL_POLY_2 Data Files
Subsections
Scope of Chapter
The INPUT files
The CONTROL File
The CONTROL file format
The CONTROL File Directives
Further Comments on the CONTROL File
The CONFIG File
Format
Definitions of Variables
Further Comments
The FIELD File
Format
Definitions of Variables
General information
.
Molecular details
.
molecules
n
.
Non-bonded Interactions
vdw
n
.
tbp
n
.
fbp
n
.
External Field
Closing the FIELD File
close
.
The REVOLD File
Format
Further Comments
The TABLE File
Format
Definitions of Variables
Further Comments
The OUTPUT Files
The HISTORY File
The Formatted HISTORY File
The Unformatted HISTORY File
The OUTPUT File
Header
Simulation Control Specifications
Force Field Specification
Summary of the Initial Configuration
Simulation Progress
Energy Units:
Pressure units:
Summary of Statistical Data
Sample of Final Configuration
Radial Distribution Functions
Z Density Profile
The REVCON File
The REVIVE File
The RDFDAT File
The ZDNDAT File
The STATIS File
W Smith 2003-05-12
