Talk:Mod:Hunt Research Group/Recenter

A script to draw recenter at a particular atom

• Code to Recentre DL_PLOY HISTORY file link
• the trajectory is taken from the DL_POLY HISTORY file,

if you need a demo file to practice on download this history file: Media:TEST_CUSO4_DLPOLY_HISTORY.rtf

once you have downloaded it remove the .rtf extension and save with the simple filename "HISTORY"

• recentre the atom. We have to recentre the atom, if it is at the or near the edge of the box and we want to bring it to the centre.

• open the DL_POLY HISTORY file and take the coordinates of the atom, e.g in the practice HISTORY file the Cu coordinate --> -1.1728E+01 9.7348E+00 1.8591E+00

• to bring Cu to the centre of the box, run the command './recentre_xyz.py <INPUT FILE> <OUTPUT FILE> <X TRANS> <Y TRANS> <Z TRANS> (<UNIT CELL LENGTH>)' ,

with <X TRANS> <Y TRANS> <Z TRANS> as 1.1728E+01 -9.7348E+00 -1.8591E+00