Code snippets

The GLE thermostat is currently implemented in the CP2K ab-initio MD package, courtesy of Marcella Iannuzzi, Teodoro Laino and Joost VandeVondele. A complete implementation has been included in the latest release of CPMD, thanks to the help of Teodoro Laino and Alessandro Curioni, as well as in FHI-AIMS, with the help of Volker Blum and Mariana Rossi. On the empirical-forcefields front, we have implemented GLE thermostats in LAMMPS, with the assistance of Axel Kohlmeyer and Joe Morrone. Please pay attention to units when generating GLE parameters for use with LAMMPS. Rudimentary implementations are also available for DLPOLY and GROMACS (code on request, mail michele dot ceriotti at phys dot chem dot ethz dot ch).

A set of tools to analyze and/or fit the parameters for GLE dynamics (C++ code), as well as some simple FORTRAN90 examples of the usage of GLE thermostats can be obtained from a git repository