Related Experiment Video
Updated: Apr 7, 2026

Exploring Caspase Mutations and Post-Translational Modification by Molecular Modeling Approaches
Published on: October 13, 2022
Extended Hamiltonian approach to continuous tempering
Gianpaolo Gobbo1, Benedict J Leimkuhler1
1Maxwell Institute for Mathematical Sciences and School of Mathematics, The University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH9 3FD, United Kingdom.
Abstract:
We introduce an enhanced sampling simulation technique based on continuous tempering, i.e., on continuously varying the temperature of the system under investigation. Our approach is mathematically straightforward, being based on an extended Hamiltonian formulation in which an auxiliary degree of freedom, determining the effective temperature, is coupled to the physical system. The physical system and its temperature evolve continuously in time according to the equations of motion derived from the extended Hamiltonian. Due to the Hamiltonian structure, it is easy to show that a particular subset of the configurations of the extended system is distributed according to the canonical ensemble for the physical system at the correct physical temperature.
Related Concept Videos
Stability of Equilibrium Configuration: Problem Solving
Problem-solving in the context of the stability of equilibrium configuration...
Alternative Sets of Equilibrium Equations
One example of such a situation can be observed in a...
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
Entropy Change in Reversible Processes
The statement can be further generalized to prove that entropy is a state function. Take a cyclic process between any two points on a p-V diagram.
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
Path Between Thermodynamics States
