Molecular dynamics analysis - coarse-graining and charge transport

 Versatile Object-Oriented Toolkit for Coarse-Graining Applications (VOTCA)
 is a modeling package for the analysis of molecular dynamics data, the
 development of systematic coarse-graining techniques, and methods used for
 simulating microscopic charge transport in disordered semiconductors.
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 Numerous molecular dynamics packages, including but not limited to
 GROMACS, ESPREesSo, and LAMPPS, can be used together with VOTCA.
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 This package contains user programs for the coarse-graining toolkit (CSG)
 and excitation transport toolkit (XTP).