DL_POLY basics

running

to run type the following from within the execute directory

./DLPOLY.Z &

files

CONTROL file -specifies program run controls
CONFIG file -specifies starting conditions, ie geometry
FIELD file -specifies the forcefield
OUTPUT file -summary output
REVIVE file -not human readable contains restart information
REVCON file -contains the final configuration
STATIS file -contains step-wise record of thermodynamic variables
HISTORY file -contains trajectory

viewing simulation data

you can use the GUI that comes with dl_poly, its not that great

you must start the gui in the execute directory

java -jar /Applications/dl_poly_4.09/java/GUI.jar &

open the analysis menu

choose statistics

select the property and press run

a better alternative is the following code

from Alin https://gitlab.com/drFaustroll/scatola/blob/master/statis.py

save in your execute directory

you will need to have installed py37-pyqt5

sudo port install py37-pyqt5

this will take a while

python statis.py

viewing structures

use VMD to view the config files
in general: open VMD choose extensions and TK console, in the console type logfile console

then type "source script.tcl" to load a script

then type "script.tcl" to run the script

here is a script that automatically loads the file with good viewing options switched on

save this as load_vmd.tcl

load the script by typing source load_vmd.tcl

run the script by typing load

to view the REVCON replace CONFIG, save the file, reload it and then execute again

proc load {args} {
#setup some display settings first
# set the background colour
# all atoms same size=orthographic depth=perspective
# turn off the depth shading
# turn off the axes
color Display Background iceblue
display projection   Orthographic
display nearclip set 0.000000
display farclip  set 10.000000
display depthcue   off
axes location off
#
# read in new molecule
mol new CONFIG type dlpolyconfig

# deleate top rep (lines)
mol delrep 0 top
# add cpk rep to everything
# sphere_scale=1.2 sphere_res=20 bond_radius=0.5 bond_resolution=16
mol selection {all}
mol representation CPK 1.100000 0.300000 20.000000 16.000000
# colour atoms by their name
mol color Name
# now add to the graphics window
mol addrep top

}