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Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is a package intended to reduce the amount of routine work when doing systematic coarse-graining of various systems. It has interfaces to kinetic Monte Carlo code to simulate charge dynamics in disordered semiconductors, Molecular Orbital Overlap code for fast calculation of transfer integrals based on ZINDO method, and many other features. The core is written in C++. Iterative methods are implemented using bash and perl scripting.

You can read more about the toolkit and the implemented methods in the recently published in JCTC paper

Currently supported file formats

  • all formats supported by GROMACS [.pdb, .gro, .xtc, .trr, .tpr]

Implemented methods

  • Boltzmann Inversion for bonded potentials
  • Force Matching
  • Iterative Boltzmann Inversion
  • Inverse Monte Carlo

If you would like to contribute either by providing tutorials, test cases, examples, or even coding, please contact the Votca Developers

If you use the VOTCA package, please cite the JCTC paper.

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