Comments

1. A working version of the parameters file (for DL_POLY_2 versions prior to 2.11), for any given application, can be constructed with the aid of the utility program PARSET see section 7.1.1 of the DL_POLY_2 Reference Manual.
2. Many of the above parameters refer to array dimensions. If the application does not use the associated functionality, these parameters may be set to 1. e.g. mxtang and mxangl may both be set to 1 if the simulation does not require bond angles.
3. Any changes made to the parameters file requires the entire program to be recompiled. (The build directory contains example makefiles which do this automatically.)
4. The parameters to found in the /params/ COMMON block (versions 2.11 and above) may be determined from the following FORTRAN extract, taken from the DL_PARAMS.INC file. The variables appearing have the same meaning as the parameters described above.

c     array allocation parameters (set by subroutine parset)
 
      common/params/kmaxa,kmaxb,kmaxc,minnode,msatms,msbad,msgrp,
     x      mspmf,msteth,mxangl,mxatms,mxbond,mxbuff,mxcell,
     x      mxcons,mxdihd,mxewld,mxexcl,mxfbp,mxfld,mxgatm,mxgrid,
     x      mxgrp,mxinv,mxlist,mxlshp,mxneut,mxngp,mxnstk,mxpang,
     x      mxpbnd,mxpdih,mxpfbp,mxpinv,mxpmf,mxproc,mxptbp,mxpvdw,
     x      mxrdf,mxshl,mxsite,mxspmf,mxstak,mxsvdw,mxtang,mxtbnd,
     x      mxtbp,mxtcon,mxtdih,mxteth,mxtinv,mxtmls,mxtshl,mxungp,
     x      mxvdw,mxxdf,mx2tbp,mx3fbp,mxebuf,mxquat,mxshak,mxspl,
     x      kmaxd,kmaxe,kmaxf,mxspme,mxftab,mxhko,mxegrd,mxhke