Deviation too large for solvent


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same problem
Hi,

I encounter the same problem and searching the solution. I am appreciated if you can share me with your experience.

Did you increase the box dimension directly in the rst file? I want to know how long the box dimension you increased to make it go through the computation. In my simulation, I change the box dimension from 8 angstrom to 8.3, but still error. So the question is how long we can increase?

Thanks for your time.

Best,

Jingbo