MMFF94 Library Minimizer

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

Options

Settings

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)

Force Field Settings

General MMFF94 settings. Defaults should cover most use cases.

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