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Monte Carlo Conformational Search
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[MACROMODEL]] 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
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