Function

PARSET is designed to provide estimates of the FORTRAN parameters (e.g. array dimensions) required by versions of DL_POLY_2 prior to 2.11 to simulate a given system i.e. those required for the dl_params.inc file. By scanning the CONTROL, FIELD and CONFIG files of the intended simulation PARSET is able to calculate estimates of minimum parameters needed. The calculated parameters are written into a file: new_params.inc, which is FORTRAN compatible. Once this has been renamed DL/SMALL>_PARAMS.INC, it can be used directly when DL_POLY_2 is compiled. Use of PARSET is strongly recommended as a means of reducing the effort needed to create a working DL_POLY_2 executable.

Note. PARSET is required only for versions of DL_POLY_2 prior to version 2.11.