Comments

PARSET does not undertake any error checking of the CONTROL, FIELD and CONFIG files. Any errors in these files will result in an incorrect parameters file. It must also be recognised that for some of the parameters, there is no straightforward formula for calculating suitable values from the input files. In these cases the parameters produced represent a reasonable estimate only. Fortunately, these cases are few in number and as a rule PARSET will significantly reduce the time needed to prepare a working version of DL_POLY_2 .

It is useful to prepare the input files assuming the largest simulation you are likely to attempt on a given system. This will generate the largest executable necessary to prevent you having to recompile the code in the course of your study.