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iRASPA / RASPA2

Classical molecular simulation code
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Wrong atomtype in TraPPE trans-butene molecule #5

Closed MichalTra closed 3 years ago

MichalTra commented 4 years ago

I found a small mistake

molecules/TraPPE/2-trans-butene.def has a wrong atomtype (3rd atom, index 2). Should be CH_sp2, but it is sp3 instead

dubbelda commented 3 years ago

Thanks, fixed in v2.0.40.