CENSO
The Commandline ENergetic SOrting of Conformer Rotamer Ensembles (CENSO) software allows DFT/WFT refinement of conformer ensembles. It is built modularly and contains the following parts:
- Prescreening: A cheap DFT method is used to discard energetically high conformers. Solvation can optionally be included via ALPB/GBSA. No thermodynamic corrections are applied.
- Screening: The ensemble is sorted using a more expensive method, including SMD/COSMO-RS solvation contributions. Optionally, thermodynamic corrections are applied with SPH.
- (Geometry-)Optimization: Reoptimization of the ensemble structures, including a new sorting.
- Refinement: High-level single-point energies for precise sorting.
Additionally, NMR and UV/Vis spectra can be computed for the final ensemble.
Note: CENSO requires access to DFT/WFT methods. Therefore, ORCA or Turbomole are required in addition to xtb.
The original published CENSO v1 comes as a Python program and is available on GitHub.
CENSO v2 also includes a Python interface also available via GitHub.
Both CENSO programs are controlled via an input file, usually called censorc. A CENSO computation can be invoked with:
censo -inp <input ensemble> -inprc <input file>
Warning: If no input file is provided when calling the program, CENSO will try to use the
.censorc file in your home directory.A default input file can be generated by calling censo --newconfig.
This file is also used to define the paths to the required QM programs.
A detailed list of settings can be found in the documentation.
Literature
- CENSO || Grimme, Stefan, Fabian Bohle, Andreas Hansen, Philipp Pracht, Sebastian Spicher, and Marcel Stahn. “Efficient quantum chemical calculation of structure ensembles and free energies for nonrigid molecules.” The Journal of Physical Chemistry A 125, 2021, 19, 4039-4054.