Christoph Junghans
Los Alamos National Labs
junghans at

Coarse-graining using VOTCA and LAMMPS

Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides a uniform interface to commonly used coarse-graining techniques, such as iterative Boltzmann inversion, force-matching, inverse Monte Carlo, and relative entropy method, as well as generic optimization. Additionally, it also provides an interface to use different simulation back-ends including LAMMPS, GROMACS, and ESPResSo++. Therefore, VOTCA provides a flexible and modular platform for not only coarse-graining applications but also development of new coarse-graining techniques. In this talk, we will discuss our recent development for using LAMMPS as a simulation engine for VOTCA. We will demonstrate various systematic coarse-graining techniques and provide the audience with basic knowledge to develop their own coarse-grained model using VOTCA and LAMMPS. All methods will be illustrated using examples from the literature.