votca - 2022.1-1 main

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.
.
Numerous molecular dynamics packages, including but not limited to
GROMACS, ESPREesSo, and LAMPPS, can be used together with VOTCA.
.
This package contains user programs for the coarse-graining toolkit (CSG)
and excitation transport toolkit (XTP).