Two-dimensional simulated tempering for the isobaric-isothermal ensemble with fast on-the-fly weight determination

TL;DR

This paper introduces a two-dimensional simulated tempering method that efficiently determines weight parameters on-the-fly for both temperature and pressure, enabling uniform sampling in complex thermodynamic spaces.

Contribution

The authors extend the fast on-the-fly weight determination scheme to include pressure, allowing for efficient two-dimensional sampling in the isobaric-isothermal ensemble.

Findings

Successfully applied to peptide in water

Achieved uniform sampling in temperature-pressure space

Rapid weight parameter determination during simulation

Abstract

We propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated tempering simulation, weight parameters for temperature-update and pressure-update are self-updated independently according to the trapezoidal rule. In order to test the effectiveness of the algorithm, we applied our proposed method to a peptide, chignolin, in explicit water. After setting all weight parameters to zero, the weight parameters were quickly determined during the simulation. The simulation realised a uniform random walk in the entire temperature-pressure space.