▪ Abstract Various methods for calculating the free energies of fluids, solids, and discrete
spin systems are reviewed with particular emphasis on applications relevant in materials …

Various advanced simulation techniques, which are used to sample the statistical ensemble
of systems with complex Hamiltonians, such as those displayed in condensed matters and …

The subject of nanofriction having its origins in the late 19th century has slowly but surely
started picking up lately. With rapid advancements in science and technology throughout the …

We demonstrate that there is no ideal glass transition in a binary hard-disk mixture by
explicitly constructing an exponential number of jammed packings with densities spanning …

The presence of serine/threonine− proline motifs in proteins provides a conformational
switching mechanism of the backbone through the cis/trans isomerization of the peptidyl …

We investigate to what extend the replica-exchange Monte Carlo method is able to
equilibrate a simple liquid in its supercooled state. We find that this method does indeed …

We study the thermodynamics of a binary hard-disk mixture in which the ratio of disk
diameters is κ= 1.4⁠. We use a recently developed molecular dynamics algorithm to …

Protein flexibility and rigidity can be analyzed using constraint theory, which views proteins
as 3D networks of constraints involving covalent bonds and also including hydrophobic …

We compare the efficiency of three stochastic optimization methods, simulated annealing,
parallel tempering and stochastic tunneling to locate the global minima of complex and …

Three algorithms, namely, a replica exchange method (REM), a replica exchange
multicanonical method (REMUCA), and a replica exchange multicanonical method with …