DL_POLY MAILSHOT 44

Dear DL_POLY User,

We are pleased to announce new versions of DL_POLY_2 and DL_POLY_3,
which now stand at 2.17 and 3.07. The majore addition to both versions
is the extension of the choice of metal potentials beyond the original
Sutton-Chen form. They now also support Finnis-Sinclair and Gupta
forms, which are both analytical, and the Embedded Atom Model (EAM),
which supplies the potentials in table form. A new input file TABEAM
has been devided for this purpose. The details of these new potentials
can be found in the new User Manuals, which are available from the
DL_POLY website: http://www.ccp5.ac.uk/DL_POLY/
A new suite of test cases has been added to the data directory to
validate these new potentials.

Under the new scheme for obtaining DL_POLY, the new codes are
obtainable online through the normal registration procedure.

Other changes relevant to both versions include:

A new energy unit for potentials - k, for Kelvin/mol
A new potential for chemical bonds - FENE
A new potential for vdw interactions - WCA

New features specific to DL_POLY_2.17 include:

A. Compliance testing with FORCHK and the NAG compiler.  The code has
   undergone a substantial amount of F90 code standardisation compared
   with version 2.16. It is not yet fully converted to the standard of
   3.07, but it should prove considerably easier to compile than
   previous versions.

B. Incorporation of bug fixes for version 2.16

New features specific to DL_POLY_3.07 include:

A. CONTROL Options:
 a nfold a b c - system expansion by a,b,c times in x,y,z direction;
 b replay - replays dynamics as saved in HISTORY;
 c no index - ignores the index of atoms in CONFIG;
 d binsize f - binsize for RDFs and Z-density profiling;
 e pseudo langevin - langevin thermostat at the periodic boundaries; or
 d pseudo direct - direct thermostat at the periodic boundaries;	    

B. New self-adjusting sub-division algorithm for the major link-cells
   partitioning in the construction of the Verlet neighbour list;

C. New cutoffs and average particle density handlers - providing a
   better and safer array bound assumptions;

D. A new `particle sharp on boundary' exception handler;

E. A more rigorous `topology-to-structure' (FIELD-to-CONFIG) verifier,
   use of I/O operations.

F. F95 compliance checking with FORCHECK and NAGWare for improved
   portability. Also removal of deprecated F77 features, removal of
   unused modules in subroutines, removal of assume operations and
   re-adjustments to the main calling tree

G. Performance optimisation (force subroutines and SPME subroutines).
   overall speedup wrt to version 3.06 between 5-25%.

H. A CML enabled version available on request.

Lastly, to users who may have had problems locating the website
recently. This was an oversight on our part - the website moved to a
different location and a redirection page was not set
properly. Apologies.

Best wishes for Christmas and the New year.

Bill Smith and Ilian Todorov. December 7 2006.