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!
In order to compile gle4md you need to first download and compile the toolbox library
(you may have to adjust the settings in the make.in file in there
git clone git@github.com:lab-cosmo/toolbox.git
cd toolbox/src
make
then you should copy make.in.example to make.in, and tweak it to your system
(e.g. setting the location where you have compiled the toolbox library.
Then you should be able to just
cd src
make