/saddle-dynamics

GP-aided saddle-point molecular dynamics

Primary LanguageJupyter NotebookMIT LicenseMIT

saddle-dynamics

GP-aided saddle-point molecular dynamics

Installation:

  1. Create a folder for repos
cd ~
mkdir

  1. Install Anaconda Distribution for Linux (https://www.anaconda.com/products/distribution) - conda 4.11.0 was used

  2. Install the environment with all needed packages

conda env create -f fande.yml

conda activate fande

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