votca (conda): 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 (and exciton) transport in disordered semiconductors. Its C++ core is interfaced to Bash and Perl flow-control scripts.
Keywords: charge-transport|coarse-grained-molecular-dynamics|coarse-graining|excited-states|gromacs|gw-bse|molecular-dynamics|multiscale-simulation|votca