With this Wano, the user can choose one several molecules for a subsequent screening of properties.
The code is based on python and the necessary virtual environment on the server is provided by Simstack. In addition, a configuration file called marvin.config
needs to be provided in $NANOMATCH/$NANOVER/configs
on the server in order to provide access to the Marvin Suite.
The required input consists of at least one molecule which can provided in different formats (see below)
-
Molecules input
Either a single molecule or a list of molecules can be chosen for (all of) which Gaussian input files are written out. If 'List of Smiles with charge/multiplicity' is chosen in 'multiple molecules' mode, a file containing one line per molecule with space-separated SMILES code, charge and multiplicity must be provided. -
Calculation of spectra
Choose which type of spectra are to be calculated in the workflow.
The output of this WaNo consists of Gaussian-type input files (*.inp
) for all molecules.