README.md

#Twister

This is a package for studying the conformational free energy surfaces of small, flexible organic molecules. FESes are generated through Density Peaks Advanced clustering.

Please see the tutorial directory for a Tutorial notebook guide on the usage of the package

The Density Peaks Advanced package, developed by Maria d'Errico, is required for the use of Twister and is available from https://github.com/mariaderrico/DPA

Installation instructions:

We reccomend installing in a fresh python 3.8 environment

Install DPA with:

pip install git+https://github.com/mariaderrico/DPA

Install Twister with:

pip install git+https://github.com/ucecvan/Twister

Reccommended Citations: M. d'Errico, E. Facco, A. Laio, A. Rodriguez, Information Sciences, Volume 560, June 2021, 476-492