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Molecolab-Pisa / OpenMMPol

an open-source implementation of induced point-dipole polarizable embedding
GNU Lesser General Public License v3.0
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Handling "vdw 0.0 0.0" #1

Closed alexmaryewski closed 6 months ago

alexmaryewski commented 6 months ago

Issue: having more than one instance of "vdw 0.0 0.0" in key files results in non-bonded term evaluating to NaN.

Example with DFTB+ is attached. example.tar.gz

mattiabondanza commented 6 months ago

Solved with commit https://github.com/Molecolab-Pisa/OpenMMPol/commit/c72728f8eb42a36580e09fe0d3e6a351dcfc4118 @alexmaryewski