at 300 K to fill out the MD cell. The utility solvadd fills out the MD box with single-site solvent
molecules from a fcc lattice. The FIELD files will then need to be edited to account for the solvent
molecules added to the file.
sites to the FIELD file put two bogus atoms of each solvent type at the end of the CONNECT DAT
file (for AMBER force-fields) the utility ambforce will then evaluate all the non-bonded variables
required by DL POLY 3 . Remember to delete the bogus entries from the CONFIG file before
running DL POLY 3 .
ulation. Apart from some obvious thermodynamic quantities and radial distribution functions,
it does not calculate anything beyond the atomic trajectories. You must therefore be prepared
to post-process the HISTORY file if you want other information. There are some utilities in the
DL POLY 3 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 3 public library to help with
this.
aware that many of these utilities are incorporated into the DL POLY Graphical User Interface
[
parameters for a given simulation..
directive is used in the CONTROL file (see Section
(The user should note that this represents an estimate, and there are sometimes circumstances
where the estimate can be improved upon. This is especially the case when the system contains a
strong directional anisotropy, such as a surface.) These four parameters may also be set explicitly
by the ewald sum directive in the CONTROL file. For example the directive