Most Rowan submission pages use the same layout with structures on the left and settings on the right. This guide covers the shared controls. The individual workflow guides explain the inputs and settings specific to each calculation.
To reuse a result, click "Resubmit" from an existing workflow and select the structure and workflow you want to run next. The destination form is filled with the selected inputs; review them and the settings before submitting.
The left side contains any structure viewers. Depending on the workflow, you may see places to input molecules, proteins, sequences, or some combination of them. Where supported, you can add several structures to run multiple workflows with the same settings.
Use the input buttons or the three-dot menu to:
.xyz, .extxyz), Gaussian (.gjf, .com), Tripos (.mol2), MDL (.sdf), crystallographic (.cif), and Schrödinger Maestro (.mae).For 2D workflows, you can also type directly into the "SMILES or name" field. A 2D structure describes connectivity; a 3D structure includes atomic coordinates. If your input has the wrong dimension for the workflow, use "Convert to SMILES" or "Convert to 3D" in the structure row, then inspect the result.
Click a structure row to inspect it in the viewer. Use the pencil icon to edit it; the 3D structure editor explains how to move atoms, change bonds, and build molecules. See the 3D molecule viewer for viewing and selection controls.
For 3D molecules, check the "Charge" and "Multiplicity" fields. Charge is the total charge of the input system, and spin multiplicity is ; a closed-shell molecule normally has multiplicity 1. For SMILES inputs, verify formal charges and protonation states in the structure itself. Conversion or file import is a starting point, so check that the resulting structure represents the system you intend to calculate.
The list lets you name inputs, select rows, overlay structures, and remove unwanted entries. Multiple structures may create separate workflows rather than one combined system.
The settings panel changes with the workflow, but several controls recur.
Folder chooses where the submitted workflows will be saved. Click the folder field to change the destination.
Set a descriptive workflow names so you can find the result later. For molecular workflows, names may be entered beside each structure on the left; workflows with a single combined input often have a separate name field in the settings panel.
For quantum-chemistry workflows, the level of theory input controls the computational method and, where applicable, the basis set, dispersion correction, and implicit solvent. Available choices depend on the engine, method, elements, and tasks. See the references for methods, basis sets, and dispersion corrections.
Where a solvent control is available, choose the solvent model and solvent. Check the workflow guide to understand which stages use those settings.
In the calculation workflow, select the tasks you need, such as energy, optimization, frequencies, or electronic properties. Available tasks depend on the selected method and level-of-theory mode. When optimization is enabled, subsequent tasks use the optimized structure.
Other workflows have their own controls, such as conformer search, prediction methods, docking settings, or simulation length. These are explained on their workflow pages.
Where supported, constraints keep selected bond lengths, angles, or dihedral angles fixed during optimization. Click "Add constraint," select its row, then choose atoms in the viewer or enter their indices. Enter the target value and check the atom order: angle A–B–C is different from angle B–A–C. Not every workflow or method supports constraints.
Read any messages beside the inputs or below the submit button. A highlighted field or disabled submit button can indicate missing inputs, incompatible tasks, unsupported elements, or a basis set that does not cover the structure. Use the field's tooltip or error message to identify what needs changing.
The dispatch & runtime panel shows available runtime and hardware estimates. Where supported, set a runtime limit in credits to cap the calculation, or save a draft to return to the setup later. A workflow stops when it reaches its limit or runs out of credits; stopping can leave the calculation incomplete.
Once the structures, destination, and settings are correct, click the workflow's "Submit" button. Open the resulting workflow to follow its status and inspect the results.