VOTCA is a
software 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 transport in disordered semiconductors. Its C++ core is interfaced to bash and perl flow-control scripts.
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Coarse-graining toolkit (VOTCA-CSG)- Boltzmann Inversion for
bonded potentials
- Iterative Boltzmann Inversion
-
Inverse Monte Carlo
- Force Matching
Mailinglist/Forum
Charge Transport toolkit (VOTCA-CTP)- Molecular Orbital Overlap code
- kinetic Monte Carlo
code
- Evaluation
of energetic disorder and
rates
- DFT evaluation of electronic couplings
Mailinglist/Forum
Supported file
formats:
- pdb, gro, xtc, trr, tpr (all formats supported by GROMACS)
- .chk, blockfiles of
ESPResSo (basic)
- LAMMPS dump files (basic)
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