Conformers

Options

Force field

Force field used for calculation. By default, Dreiding force field is used.

Energy unit

Giving results in kcal/mol or kJ/mol.

Optimization limit

Set the optimization to loose, normal, strict very strict (in this order increasing calculation times and precisity).

Calculate lowest energy conformer

Calculates and displays only the lowest energy conformer structure. When checking this option, max. number if conformers and diversity limit are disabled.

Maximum numbers of conformers

Limiting the number of calculated structures.

Diversity limit

Conformers within diversity limit will be considered the same and removed.

Timelimit (s)

No conformers will be displayed if the calculation is stopped at the time limit (e.g. there are too many conformers to calculate, the operation is cancelled after the given time had elapsed).

Prehydrogenize

if checked, converts all implicit hydrogens to explicit hydrogens without removing them after the calculation. If unchecked, no explicit hydrogens will be added.

Hyperfine

Inserts more itineration steps in the calculations, gives more precision in results but the needed time becomes longer.

Multi-fragment optimization

Multi-fragment optimization with MMFF94.

Structure column

The structure column.

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Workflows

• Evotec_StructureBasedVirtualScreening_CalibrationKNIME Hub
• Lean_SBVScalibration_forJCAMD_EmbedDataKNIME Hub

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