MMFF94 Library Minimizer

The MMFF94 Library Minimizer node allows the energy minimization of an arbitrary amount of molecules.

Options

Stopping criterion: Energy delta: If selected, the tolerance value specifies a difference in energy between two optimization iterations. If the calculated energy difference is lower than the specified delta, the optimization is stopped.
(Default: disabled)
Stopping criterion: RMS gradient: If selected, the tolerance value specifies the root mean square of the energy gradient components. If the calculated RMS gradient is lower than the specified value, the optimization is stopped.
(Default: enabled)
Tolerance: Defines the value of the RMS gradient or energy delta.
(Default: 0.25)
Max. number of iterations: Defines the maximum number of optimization iterations to perform. A value of -1 specifies that the optimization is performed until the rms gradient or energy delta is reached.
(Default: -1)

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To use this node in KNIME, install the extension LigandScout Extensions for the KNIME Workbench from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-11-23

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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