Tutorial for FREquency-SElective ANharmonic (FRESEAN) Mode Analysis

This tutorial is meant to provide hands-on experience with FREquency-SElective ANharmonic (FRESEAN) mode analysis of molecular vibratios in molecular dynamics trajectories. 

A series of Jupyter notebooks will guide through the steps of the analysis and provides comparisons to harmonic normal modes (the key argument for FRESEAN mode analysis is that it does not rely on harmonic approximations). 

- 01-tutorial_MD-gas-50K.ipynb
- 02-tutorial_MD-gas-300K.ipynb
- 03_tutorial_MD-water-300K.ipynb

Trajectory files for alanine dipeptide (in the gas phase at 50K and 300K and in solution/water at 300K) are provided and the mathematical steps are explained step by step. 

In case of any questions or problems, feel free to reach out to: `mheyden1@asu.edu`