# Predicting reaction coordinates in energy landscapes with diffusion anisotropy

## TL;DR

This paper uses the SGOOP method to determine optimal reaction coordinates in energy landscapes with diffusion anisotropy, incorporating dynamical and static information for improved accuracy.

## Contribution

It extends the SGOOP method to include dynamical observables, enabling accurate reaction coordinate prediction under diffusion anisotropy.

## Key findings

- Incorporates dynamical observables into SGOOP
- Accurately predicts reaction coordinates with anisotropic diffusion
- Validates results against transmission coefficient calculations

## Abstract

We consider a range of model potentials with metastable states undergoing molecular dynamics coupled to a thermal bath in the high friction regime, and consider how the optimal reaction coordinate depends on the diffusion anisotropy. For this we use our recently proposed method 'Spectral gap optimization of order parameters (SGOOP)' (Tiwary and Berne, Proc. Natl. Acad. Sci. 113 2839 2016). We show how available information about dynamical observables in addition to static information can be incorporated into SGOOP, which can then be used to accurately determine the 'best' reaction coordinate for arbitrary anisotropies. We compare our results with transmission coefficient calculations and published benchmarks where applicable or available respectively.