Running Rowan's Solvent-Dependent Conformer Search Workflow

Rowan's solvent-dependent conformer search workflow generates conformers of your input molecule, optimizes them, then scores them for each selected solvent using CPCM-X calculations.

To run a solvent-dependent conformer search, find your way to this screen in Rowan.

Rowan's workflow selection page

If you're currently viewing a calculation or workflow you already ran, hit the "X" icon in the top left of your screen, just below the navigation bar.

To start submitting a solvent-dependent conformer search, click "Solvent-dependent conformer search."

Select a molecule

Solvent-dependent conformer searches in Rowan are designed for individual molecules, and inputting multiple structures may not function as expected.

To add a molecule, you can use any of the following input formats:

Draw a molecule using Rowan's 2D or 3D editors.
Upload a file, using the "Upload files" button. (Rowan accepts .xyz, .gjf, .out, .mol2, .sdf, .cif, and .mae chemical file formats.)
Paste XYZ coordinates, using the "Paste XYZ" button.
Input a SMILES string, using the "Input SMILES" button.
Input the name of the chemical, for its information to be fetched from PubChem.
Drag and drop files anywhere on the page.

For small molecules, it's often easiest to start with a SMILES string. Many 2D molecule drawing programs, including ChemDraw and MarvinJS, will let you export/copy structures as SMILES.

Editing structures

To modify a structure you've already input, you can click the pencil icon in the top right corner of the molecule viewer and use Rowan's 3D editor.

Configuring solvent and conformer generator

Solvents

To select your solvents, click the "Select solvents" field to open a dropdown, and click on your desired solvents to add them. By default, the solvents hexane, octanol, chloroform, dimethylsulfoxide, and water are selected.

Conformer generator

Click on the conformer generator dropdown to select the conformer generator you would like to use. Rowan currently supports the iMTD (CREST) and openconf conformer generators.

The energy window determines the range above the lowest energy conformer in which conformers will be saved.

Submitting the workflow

Press the "Submit solvent conformers" button to submit the workflow.