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Analysing Results

DL_POLY_2 is not designed to calculate every conceivable property you might wish from a simulation. Apart from some obvious thermodynamic quantities and radial distribution functions, it does not calculate anything beyond the atomic trajectories on-line. You must therefore be prepared to post-process the HISTORY file if you want other information. There are some utilities in the DL_POLY_2 package to help with this, but the list is far from exhaustive. In time, we hope to have many more. Our users are invited to submit code to the DL_POLY_2 public library to help with this.

The utilities available are described in the DL_POLY_2 Reference Manual, Chapter 7. Users should also be aware that many of these utilities are incorporated into the DL_POLY Graphical User Interface [9].



W Smith 2003-05-12