CREST Panel

CREST Panel Features

Use structures from option menu

Choose the structure source for the current task.

• Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace. When this option is selected, a Load button is displayed to the right.

Open Project Table button

Open the Project Table panel, so you can include the entry for the structure source.

Charge text box

Specify the charge on the input conformer.

Number of unpaired electrons text box

Specify the number of unpaired electrons in the input conformer.

Conformational Sampling tab

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Theory level option menu

Select the level of theory for the conformational search. There are two options for use of the QM method xTB, and one for traditional force fields.

Accuracy option menu

Choose the level of accuracy for the evaluation of energies. These options control parameters such as cutoffs and convergence.

Restraints section

Specify restraints on atoms for the search.

Restrain metal cores and coordination shells option

Restrain metal atoms and the atoms that are immediately coordinated to the metals. Eta ligands are excluded from the restraints.

Indices of additional atoms to restrain text box and Define button

Specify the indices of atoms to restrain other than metals and coordination shells. Enter the atom indices in the text box, or click Define to open the Atom Selection Dialog Box and select the additional atoms in the Workspace or by ASL.

Force Constant text box

Specify the force constant for restraining the atoms, in atomic units (hartrees/bohr²).

Implicit Solvation option and section

Select this option to perform the conformational search with an implicit solvent. The default is to perform the search in the gas phase.

Solvation model option menu

Choose the solvation model, from GBSA and ALPB.

Solvent option menu

Choose the solvent for the solvation model. A wide range of solvents is available.

NCI mode option

Turn on non-covalent interaction mode.

Wall scaling option

Specify the scaling factor for determining the hardness of the inner wall for noncovalent interactions.

Ensemble Sorting section

Make settings for sorting the ensemble of conformers.

Energy cutoff text box

Specify the energy cutoff relative to the lowest energy conformer for discarding conformers. Conformers with energies above the threshold are discarded.

RMSD threshold text box

Specify the minimum RMS difference between corresponding atom locations in two distinct conformers. If the RMSD is less than this value, the conformers are considered the same and only one of them is kept.

Energy threshold option

Specify the minimum energy difference between two distinct conformers. If the energy difference is less than this value, one of the conformers is discarded.

Rotational constant threshold option

Specify the minimum rotational constant difference between two distinct conformers. If the rotational constant difference is less than this value, one of the conformers is discarded.

Conformer Selection option and section

Select this option to select a given number of conformers. By default, all that pass the sorting cutoffs are kept.

Select only N lowest energy conformers text box

Keep only the specified number of conformers of lowest energy, discarding higher energy conformers.

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the CREST - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

Related Topics

• CREST - Job Settings Dialog Box