with/votca repository overview

⁠Unofficial Docker Image for VOTCA

This is an unofficial Docker image for VOTCA⁠ with GROMACS⁠.

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.

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

⁠Usage

$ docker run -it with/votca