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gle4md

Utilities to generate input parameters for Generalized Langevin Equation thermostats

This repository collects tools to fit a set of drift and diffusion matrices for a generalized Langevin equation, typically to be used in the context of molecular dynamics to enhance sampling efficiency, or to enforce a non-equilibrium, frequency-dependent energy distribution.

The code is fully functional and has been used in many papers, but is not exactly well documented and easy to use - and unlikely to get cleaned up and documented in the near future.

If you are interested in using it, and/or to contribute to the process of making it more accessible, please get in touch with the authors!

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Utilities to generate input parameters for Generalized Langevin Equation thermostats

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