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.
GRAPHICAL ABSTRACT
Acknowledgments
All the computer simulations in this research were performed using supercomputers at Research Center for Computational Science, Okazaki, Japan.
Disclosure statement
No potential conflict of interest was reported by the author(s).