[gmx-users] Multiplicity of a dihedral

Jong Wha Lee jongwha12 at postech.ac.kr
Wed Jan 30 14:17:27 CET 2013



How is the multiplicity of a dihedral determined? I know that it is related
to the number of minima, but then how could we determine the number of
minima? Is it with chemical intuition or with QM calculations?

My molecule has several rings, which makes it not possible to calculate
energetics when changing dihedral angles(the ring breaks). In this case, can
I isolate just the four atoms (and hydrogens) and calculate energetics?


Many Thanks in advance,


Jong Wha

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