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2020-11-25T20:50:21Z

Created page with "==A script to draw recenter at a particular atom== *Code to Recentre DL_PLOY HISTORY file [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Talk:Mod:Hunt_Research_Group/recentre_..."

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==A script to draw recenter at a particular atom==
*Code to Recentre DL_PLOY HISTORY file [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Talk:Mod:Hunt_Research_Group/recentre_xyz.py 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

Talk:Mod:Hunt Research Group/Recenter - Revision history

Wikiadmin: Created page with "==A script to draw recenter at a particular atom== *Code to Recentre DL_PLOY HISTORY file [https://wiki.ch.ic.ac.uk/wiki/index.php?title=Talk:Mod:Hunt_Research_Group/recentre_..."