Enhanced Sampling Simulation Methods for Thermodynamics, Kinetics, and Pathways

19-20 December 2022

Download

You can download the repository as a .zip archive here. If you choose to clone, we suggest to use a shallow copy to ignore the extensive history of the repository by

$ git clone --depth=1 <url>

Getting started

You need python3 and the setup is optimised for anaconda. If you need to install it, you find instructions here.

Then create a new environment:

$ conda env create --name <env_name> --file conda_env.yml

Wait until it finishes, depending on your system it may take a couple of minutes. Activate and code away.

$ conda activate <env_name>

Most of the code is ordered in jupyter notebooks, so start with that.

$ jupyter notebook

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Notes

If you have not already, you can add the conda-forge channel to your database:

$ conda config --add channels conda-forge

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