Schrödinger Nodes for Suite2019-2 version 0.0.1.457AcMf4_L312_16283427 by Schrödinger
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 Nodes for Suite2019-2 from the following update site:
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to firstname.lastname@example.org, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.