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|Original author(s)||Victor Rühle, Christoph Junghans, Alexander Lukyanov, Kurt Kremer, Denis Andrienko|
|Developer(s)||Max Planck Institute for Polymer Research|
Los Alamos National Laboratory
Beckman Institute for Advanced Science and Technology
Eindhoven University of Technology
1.5 / 31 January 2019
|Written in||C++, Perl, Bash|
|Operating system||Linux, macOS, Windows, any other Unix variety|
|License||Apache License 2.0|
Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a Coarse-grained modeling package, which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge (and exciton) transport in disordered semiconductors. It was originally developed at the Max Planck Institute for Polymer Research, and is now maintained by developers at the Max Planck Institute for Polymer Research, Los Alamos National Laboratory, Eindhoven University of Technology and the Beckman Institute for Advanced Science and Technology with contributions from researcher worldwide.
VOTCA has 3 major parts, the Coarse-graining toolkit (VOTCA-CSG), the Charge Transport toolkit (VOTCA-CTP) and the Excitation Transport Toolkit (VOTCA-XTP). All of them are based on the VOTCA Tools library, which implements shared procedures.
Coarse-graining toolkit (VOTCA-CSG)
VOTCA-CSG supports a variety of different coarse-graining methods, incl. (iterative) Boltzmann Inversion, Inverse Monte Carlo, Force Matching (also known as the multiscale coarse-graining method) and the Relative entropy method and hybrid combinations of those as well as optimization-driven approaches, like simplex and CMA. To gather statistics VOTCA-CSG can use multiple molecular dynamics package incl. GROMACS, DL_POLY, ESPResSo, ESPResSo++, LAMMPS and HOOMD-blue for sampling.
Charge Transport toolkit (VOTCA-CTP)
VOTCA-CTP is a module, which does molecular orbital overlap calculations and can evaluate energetic disorder and electronic couplings needed to estimate charge transport properties.
Excitation Transport toolkit (VOTCA-XTP)
VOTCA-XTP is an extension to VOTCA-CTP, allowing to simulate excitation transport and properties. Therefore, it provides its own implementation of GW-BSE and a basic DFT implementation, employing localized basissets. Polarized QM/MM calculations for excited states are provided in the Thole framework. It features interfaces to more external Quantum Chemistry packages (Gaussian, NWChem and ORCA) for large scale production runs.
- VOTCA Development page
- VOTCA Releases on Github
- Victor Rühle, Christoph Junghans, Alexander Lukyanov, Kurt Kremer and Denis Andrienko. "Versatile Object-oriented Toolkit for Coarse-graining Applications" Journal of Chemical Theory and Computation 5 (2009): 3201. doi:10.1021/ct900369w
- Mashayak, S. Y.; Jochum, Mara N.; Koschke, Konstantin; Aluru, N. R.; Rühle, Victor; Junghans, Christoph (2015-07-20). "Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA". PLOS ONE. 10 (7): e0131754. doi:10.1371/journal.pone.0131754. ISSN 1932-6203. PMC 4507862. PMID 26192992.
- Victor Rühle, Alexander Lukyanov, Falk May, Manuel Schrader, Thorsten Vehoff, James Kirkpatrick, Bjoern Baumeier, Denis Andrienko . "Microscopic simulations of charge transport in disordered organic semiconductors" Journal of Chemical Theory and Computation, 7 (2011): 3335. doi:10.1021/ct200388s
- Jens Wehner, Lothar Brombacher, Joshua Brown, Christoph Junghans, Onur Çaylak, Yuriy Khalak, Pranav Madhikar, Gianluca Tirimbò, and Björn Baumeier. "Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP" Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.8b00617