Monte Carlo Conformational Search

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Revision as of 17:21, 16 February 2010 by 10.0.7.16 (talk)
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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

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