GLE4MD aims to be a collection of tools to simplify the use of colored-noise,
generalized Langevin equation thermostats to enhance your molecular dynamics simulations.
A colored-noise thermostat can be used to enhance canonical sampling,
in particular in difficult cases such as path integral dynamics,
to perform constant-temperature MD in a Car-Parrinello-like dynamics,
to control resonances in multiple time step dynamics,
to include nuclear quantum effects
at a fraction of the cost of a path-integrals simulation,
to compute the particle momentum distribution,
to selectively excite a few normal modes, and a number of other
applications which have not been invented yet.
On these pages you will find a collection of ready-to-use GLE parameters,
and a handy online tool to prepare the GLE section
of the input for different programs,
tools to analyze and fit GLE matrices, sample code to include colored-noise thermostats
in your MD code, tutorials and documentation to explain in detail how to
use colored noise in your simulation. You will also find information concerning
i-PI, a Python interface to perform path integral
molecular dynamics with ab initio (and empirical) forces, that implements all of the
colored-noise machinery.