Hello AMBER Users,
I am attempting to heat a system consisting of a solvated membrane bilayer with a protein. However, running this results in the following output
https://pastebin.com/raw/hUY1DjAk — Etot is NaN and some things are ***********
The system was initially minimized using the CPU (output: https://pastebin.com/raw/LEhMFnZ5 ) and then the GPU (output: https://pastebin.com/raw/LcQzadJY )
Interestingly, a relatively similar system (only the protein differs by just a few amino acids) ran smoothly and is currently in the production phase.
Could anyone suggest what the issue might be and how to resolve it?
Thanks in advance!
Thanks
–
Maciej Spiegel, MPharm PhD
assistant professor
.GitHub <
https://farmaceut.github.io/>
Department of Organic Chemistry and Pharmaceutical Technology,
Faculty of Pharmacy, Wroclaw Medical University
Borowska 211A, 50-556 Wroclaw, Poland
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Received on Fri Sep 20 2024 - 09:00:03 PDT
