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This repository has been archived by the owner on May 28, 2020. It is now read-only.
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.
The text was updated successfully, but these errors were encountered:
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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.
The text was updated successfully, but these errors were encountered: