ENSO program

This is the official repository of the ENSO program developed by the Grimme group in Bonn. Program for refining conformer-rotamer-ensembles (CRE), generated by CREST, at DFT level.

All resources (ENSO, ANMR, NMRPLOT) can be found at the latest release page. ANMR is currently only distributed as statically compiled binary!

Installing

Make sure that python3 is available on your machine. xTB and CREST have to be available and at least one QM-package (TURBOMOLE version >= 7.2 or ORCA version >= 4) has to be installed on your setup.

Documentation

Documentation is provided at read-the-docs.

Citation

Currently cite:

S. Grimme, C. Bannwarth, S. Dohm, A. Hansen, J. Pisarek, P. Pracht, J. Seibert, F. Neese Angew. Chem. Int. Ed., 2017, 56, 14763-14769. DOI: 10.1002/anie.201708266

License

ENSO is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

ENSO is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.

nmrplot.py is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

nmrplot.py is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.

ANMR is distributed the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose.

Bugs

please report all bugs with an example of in- and output and open an issue.