Monte Carlo Conformational Search

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Here follows some useful tips when performing a Monte Carlo conformational search:

• "man kann doch die Manual lesen" (German for "you can read the manual")

• Freeze the metal atoms as well as the atoms forming part of the first coordination sphere

• perform automatic set-up, do modifications afterwards

• When selecting torsions to vary, the second atom in the torsion specification

must not be connected to a frozen atom

• When varying torsions within a ring, use the ring-closure command RCA4

Remember that arg2 and arg3 in RCA4 must not be listed in any torsion specification