graphene isotope


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Forum Regular
12:47:37 PM PST - Fri, Jan 22nd 2016
geometry
C  0.000  0.000  0.000 mass 13.003355

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end

would set the mass of all carbon atoms with the tag "C" to 13.003355

geometry
C13  0.000  0.000  0.000 mass 13.003355

C      0.000  0.000  1.000

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end

would set the mass of all carbon atoms with the tag "C13" to 13.003355, while those with the tag "C" would remain the default value (12.000000)