Dear All,
I seek assistance with an issue I’ve encountered using the CASTEP module in Material Studio for a Transition State (TS) search calculation. After performing the TS search and downloading the calculations from our computational cluster, I noticed that the expected .xod file was not included in the output files when I have transferred the output file to my PC. This file is crucial for my subsequent analysis and reaction rate calculation.
Could you please guide how to resolve this issue? Any insights or suggestions you could offer would be greatly appreciated.
Thank you for your time and assistance. :)
Hi
I am guessing this is your first time running this sort of simulation outside of materials studio? I don't believe that is a standard CASTEP file (certainly, I have never seen it on completion of a successful TS search!).
I think materials studio can still generate this information from your .ts and .castep files though: try the method outlined in this link: Displaying trajectory and chart data (CASTEP) (cam.ac.uk)
Hope that helps
Whoops! Looks like researchgate doesn't like me posting a link!
https://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/content/modules/castep/tskcastepdisptrajchart.htm
is the intendedlink not just the generic cambridge webpage!
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