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?
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.
