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Net Charge not zero #42

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peremiro opened this issue Nov 19, 2018 · 0 comments
Open

Net Charge not zero #42

peremiro opened this issue Nov 19, 2018 · 0 comments

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@peremiro
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peremiro commented Nov 19, 2018

The framework net charge is not zero when the charges are read from a CIF file. (e.g. -2.55e-13) I verified that the atomic charges sum to zero. Same problem when I put the charges in the force field file.

It only happens when Ewald is used for electrostatics.

I installed RASPA using pip. I will try to compile it from scratch to see if I still have the same problem.

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