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[4] 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[5] 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[6] 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.[7] 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 an interface to the Quantum Chemistry package ORCA for large scale production runs.
Release names
Major releases have names assigned to them:
1.1 SuperAnn
1.2 SuperDoris
1.3 SuperUzma
1.4 SuperKurt - in occasion of Kurt Kremer's 60th birthday[8]
1.5 SuperVictor - named after Victor Rühle, one of the original core developers[9]
^ abVictor 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
^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