[CP2K-user] MD using semi-emperical PM6
Abdullah Bin Faheem
abdullahb... at gmail.com
Thu Aug 13 13:44:32 UTC 2020
Greetings everyone,
I intend to run semi-empirical MD using PM6 (LiTFSI in DME: 1000
molecules) where the initial structure was obtained using classical MD.
However, it takes a lot of time.
Could there be something wrong with the input file I am using? I have
attached the input file and output file.
Any advice would be a big help.
Thank you for your time
Best regards,
Abdullah Bin Faheem
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