David van der Spoel
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David van der Spoel
Yes, the code crashes with some specific input with a 1/0 error. I do think precision may be the issue and will try to move to an integer x vector.
That makes sense, but does that mean this cannot be fixed with an if statement? This is only printing after all.
Just to encourage you guys that know the code, a proton could be a great tool to probe electrostatics and induction around compounds with having extra electrons messing up the...