SchrÃ¶dinger extension for KNIME Workbench version 126.96.36.199008121324 by SchrÃ¶dinger
The Macromodel conformational search node provides access to the conformational search methods Monte Carlo plus Minimization (MCMM), Low Mode Search (LMOD) and a combination of MCMM and LMOD (Mixed mode). For details on the search algorithms see the Macromodel documentation.
Note that for runs that request more than one conformer per input structure, this node will create Maestro cells that contain more than on structure/CT, i.e. a single Maestro cell in the output table may contain more than one structure. Nodes such as the Entropy Calculator can use these cells directly, other nodes may require the use of the Maestro expander (from the Tools category) to convert multi-CT cells in to single-CT cells.
To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:
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