[CP2K-user] [CP2K:18926] Energy increases while running PM6

Deeksha Vasudevan deekshavasudev16 at gmail.com
Wed Jun 14 08:16:30 UTC 2023


Dear Cp2k users, 
                   I've been trying to run metadynamics for bovine 
enterokinase using the method PM6 and it runs fine, but the energy keeps on 
increasing, but the program does not stop even after 10,000 steps, and it 
does not show any errors. Could someone please tell me what the problem 
could be ? I'm attaching the input, output, and data files below.

https://drive.google.com/file/d/1K_MDRn4pULaAUsM212O92_WoW0_sGo-j/view?usp=sharing

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