Monte Carlo Conformational Search: Difference between revisions
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* "man kann doch die Manual lesen" (German for "you can read the manual") | * "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 | * When selecting torsions to vary, the second atom in the torsion specification | ||
must not be connected to a frozen atom | 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 | |||
Revision as of 17:21, 16 February 2010
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