README¶
metaFALCON - version 0.0.2
The metaFALCON program is developed in the Mitrić group with contributions from the Röhr group at the University of Würzburg and is publicly available free of charge under the GNU Lesser General Public Licence (LGPL).
If you use multistate metadynamics, please cite the following references.
- J. O. Lindner, M. I. S. Röhr, R. Mitrić, Phys. Rev. A 2018, 97 (5), 052502.
- J. O. Lindner, K. Sultangaleeva, M. I. S. Röhr, R. Mitrić, J. Chem. Theor. Comput. 2019, 15, 3450-3460.
The following reference is needed for the automatic localization of biradical structures using NOONs.
- J. O. Lindner, M. I. S. Röhr 2019, arXiv: 1909.09005
Contact:
Roland Mitrić
Lehrstuhl für Theoretische Chemie, Universität Würzburg
Emil-Fischer-Str. 42
D-97074 Würzburg
E-Mail: roland.mitric@uni-wuerzburg.de
Merle I. S. Röhr
Center for Nanosystems Chemistry, Universität Würzburg
Theodor-Boveri-Weg
D-97074 Würzburg
E-Mail: merle.roehr@uni-wuerzburg.de