Nettet1. mar. 2024 · Motivated by specific applications and the recent work of Gao and co-workers on integrated tempering sampling (ITS), we have developed a novel sampling approach referred to as integrated Hamiltonian sampling (IHS). Nettet28. aug. 2024 · Recently, an integrated tempering enhanced sampling (ITS) method has been proposed and successfully applied to various biophysical examples, significantly …
From thermodynamics to kinetics: enhanced sampling of rare events
Nettet30. des. 2014 · We study the coil-to-globule transitions of both homopolymers and multiblock copolymers using integrated tempering sampling method, which is a newly proposed enhanced sampling method that can efficiently sample the energy space with low computational costs. For homopolymers, the coil-to-globule structure transition … Nettet24. jul. 2013 · Gao Y Q. An integrate-over-temperature approach for the enhanced sampling in molecular dynamics simulations. J Chem Phys, 2008, 128: 064105. Article Google Scholar Zhao P, Yang L J, Gao Y Q, et al. Facile implementation of integrated tempering sampling method to enhance the sampling over a broad range of … goofy over sports 1981
SPONGE : A GPU‐Accelerated Molecular Dynamics Package
Nettet16. jan. 2024 · This infinite switch simulated tempering (ISST) algorithm is tested on three examples of increasing complexity: a system of harmonic oscillators; a continuous variant of the Curie–Weiss model, where ISST is shown to perform better than standard ST and to accurately capture the second-order phase transition observed in this model; and … NettetPerson as author : Pontier, L. In : Methodology of plant eco-physiology: proceedings of the Montpellier Symposium, p. 77-82, illus. Language : French Year of publication : 1965. book part. METHODOLOGY OF PLANT ECO-PHYSIOLOGY Proceedings of the Montpellier Symposium Edited by F. E. ECKARDT MÉTHODOLOGIE DE L'ÉCO- PHYSIOLOGIE … Nettet28. jul. 2014 · The umbrella sampling method is applied to chemically more relevant degrees of freedom that possess significant barriers. The integrated tempering sampling method is used to facilitate the sampling of other degrees of freedom which may possess statistically non-negligible barriers. chian federation