CHARMM Development Project
Posted By: dengwenhao ENERGY CHANGE TOLERANCE EXCEEDED - 01/08/21 10:59 AM
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?


Attached File
solv-equlib1.txt  (296 downloads)
Posted By: rmv Re: ENERGY CHANGE TOLERANCE EXCEEDED - 01/08/21 04:43 PM
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.
Posted By: dengwenhao Re: ENERGY CHANGE TOLERANCE EXCEEDED - 01/11/21 04:29 AM
Okay,thanks for your reply. I will try it. Thanks.

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