Lattice-switch Monte Carlo (LSMC) is a method for evaluating the free energy between two given solid phases. LSMC is a general method, being applicable to a wide range of problems and interatomic potentials. Furthermore it is extremely efficient, ostensibly more efficient than other existing general methods. Here we introduce a package, monteswitch, which can be used to perform LSMC simulations...

Thermostats are often used in various condensed matter problems, e.g. when a biological molecule undergoes a transformation in a solution, a crystal surface is irradiated with energetic particles, a crack propagates in a solid upon applied stress, two surfaces slide with respect to each other, an excited local phonon dissipates its energy into a crystal bulk, and so on. In all of these problems...

Background: This study aimed to investigate differences in sucking behavior of infants bottle-fed with vented (socalled anticolic) teats (VTs) and nonvented teats (NVTs). Methods: Trial design: Prospective, randomized clinical trial. Ninety-six term, healthy infants (aged 1–8 months) were assessed for eligibility. Seventy-three infants remained for intention-to-treat (ITT) and 65 infants (vente...

The effect of the Berendsen thermostat on the dynamical properties of bulk SPC/E water is tested by generating power spectra associated with fluctuations in various observables. The Berendsen thermostat is found to be very effective in preserving temporal correlations in fluctuations of tagged particle quantities over a very wide range of frequencies. Even correlations in fluctuations of global...

3D mesh denoising plays an important role in model pre-processing and repair. A fundamental challenge the process is to accurately extract features from noise preserve restore scene structure of model. In this paper, we propose a novel feature-preserving method, which was based on robust guidance normal estimation, accurate feature point extraction anisotropic vertex strategy. The methodology p...

Recently, ferroic materials with giant caloric responses emerged as a possible environmental-friendly alternative for the currently used cooling devices. In our work, we have performed Born-Oppenheimer molecular dynamics calculations both para- and ferroelectric phases of multicaloric (NH4)2SO4. The simulations were in NVT ensemble several conditions applied three different supercell sizes. Tim...

The long-term stability of nanobubbles with high internal gas pressure is a puzzling question for nanobubble researchers. classical Molecular Dynamics simulation based on LAMMPS software was used to evaluate the performance an oxygen density. This research consists two main cases. In first case, bubble behavior examined 3247 O2 molecules embedded in 4.5 nm radius spherical volume represent and ...