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)

This node has no views

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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: 2024-11-21

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.