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Deepali SharmaDeepali Sharma 

Annealing script for Castep


I am using CASTEP module to study the association and dissociation of water molecule on different surfaces of ZnO. I want to do annealing using script with CASTEP module. I looked into the script which was posted on the BIOVIA community for forcite annealing. I tried to make changes in that to make it run for annealing in CASTEP but attempts failed. Since, I am not an expert with perl scripting the problem is not solved. Is there a script which could deal with annealing in CASTEP module?


Deepali Sharma