Markov models from the Square Root Approximation of the Fokker-Planck equation: calculating the grid-dependent flux

TL;DR

This paper introduces methods to compute fluxes in Markov models derived from the Square Root Approximation of the Fokker-Planck equation, enabling efficient, simulation-free estimation of transition rates in complex molecular systems.

Contribution

It proposes novel techniques to calculate fluxes for various grid types, improving the efficiency and accuracy of Markov models from the Fokker-Planck equation without relying on molecular dynamics simulations.

Findings

Methods achieve accurate eigenfunction and eigenvalue reproduction.

Rate matrices with up to one million states computed within seconds.

Efficient computation on high-performance servers using regular grids.

Abstract

Molecular dynamics are extremely complex, yet understanding the slow components of their dynamics is essential to understanding their macroscopic properties. To achieve this, one models the molecular dynamics as a stochastic process and analyses the dominant eigenfunctions of the associated Fokker-Planck operator, or of closely related transfer operators. So far, the calculation of the discretized operators requires extensive molecular dynamics simulations. The Square-root approximation of the Fokker-Planck equation is a method to calculate transition rates as a ratio of the Boltzmann densities of neighboring grid cells times a flux, and can in principle be calculated without a simulation. In a previous work we still used molecular dynamics simulations to determine the flux. Here, we propose several methods to calculate the exact or approximate flux for various grid types, and thus estimate the rate matrix without a simulation. Using model potentials we test computational efficiency of the methods, and the accuracy with which they reproduce the dominant eigenfunctions and eigenvalues. For these model potentials, rate matrices with up to $\mathcal{O}(10^6)$ states can be obtained within seconds on a single high-performance compute server if regular grids are used.