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Dear all,

Today I have a question about my solvation. After immersing in a droplet of water, I try to do the first equilbrium. But after running around 1.5 hour, it ended abnormally and the warrning message is "ENERGY CHANGE TOLERANCE EXCEEDED". The attachment is the out file. I really trid again and again, I also tried check my protein. There is no problem in residues. I really want to know the reason why it stopped abnormally. What can I do to deal with this problem?

Thanks
Wenhao

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solv-equlib1.txt (609.82 KB, 310 downloads)
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rmv Offline
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I don't use the SBOUND model so it's hard to comment, but the sphere size could be an issue since the simulation T is still under 200 K when the failure occurs.

Depending on the goals of your study, SBOUND may not be the best choice; I generally use and recommend PBC for solvated simulations.


Rick Venable
computational chemist

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Okay,thanks for your reply. I will try it. Thanks.

Wenhao


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