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bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations
GNU General Public License v3.0
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Exception when Atom not in Atomtypes #10

Closed fschackert closed 4 years ago

fschackert commented 4 years ago

When reading from processed.pptop, prepare.MM.getMPT() should raise an exception/warning if an atom cannot be assigned a atom number.