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ENERGY CHANGE TOLERANCE EXCEEDED
#38146 01/08/21 10:59 AM
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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

Attached Files
solv-equlib1.txt (609.82 KB, 18 downloads)
SHA1: 31134bd6ea3c58f8f145f5974e8ad416e5a83c74
Re: ENERGY CHANGE TOLERANCE EXCEEDED
dengwenhao #38147 01/08/21 04:43 PM
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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

Re: ENERGY CHANGE TOLERANCE EXCEEDED
rmv #38148 01/11/21 04:29 AM
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Okay´╝îthanks for your reply. I will try it. Thanks.

Wenhao


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