QM/MM RESULTS

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Dec 8, 2021, 9:06:35 AM12/8/21

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Dear all,

I want to use graph.sopt tool ile in this exam

https://www.cp2k.org/howto:biochem_qmmm

but I took some error message

Do you have any idea about it?

How can I manage it?

Best regards

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PhD. Student Işılay Öztürk

EGE UNIVERSITY
Graduate School of Natural and Applied Science
Departmant of Chemistry / Physical Chemistry
35100 Bornova / IZMIR / TURKEY

Fabian Ducry

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Dec 10, 2021, 2:35:25 PM12/10/21

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Hi,

Your shell does not know where graph.sopt is. You have to either supply the full path to the executable or add the folder to PATH. If you dont know how to do that you should google it. There are lots of tutorials covering this topic.

Cheers,

Fabian

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Dec 11, 2021, 7:04:39 AM12/11/21

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Thank you Fabian. Now it is more clear for me :) thanks for your time

Best wishes

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10 Aralık 2021 Cuma tarihinde saat 21:35:25 UTC+2 itibarıyla fabia...@gmail.com şunları yazdı:

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