▼
Wednesday, November 2, 2016

Javascript blog CMS : blogger

›
To build any webpage on internet there are three most important languages viz. HTML, JavaScript and CSS. JavaScript is one of the most co...
3 comments:
Wednesday, May 20, 2015

introduction to NVE, NVT, NpT ensembles

›
The first term with which to get acquainted is “ensemble”. In the context of statistical mechanics, an ensemble is a collection of configura...
Monday, May 18, 2015

Molecular Dynamic simulation of heating of gold nanorod in water (nature 2015)

›
Molecular Dynamic simulation of heating of gold nanorod in water Potential Model for Gold Molecular dynamics (MD) simulations of the gol...
Wednesday, May 13, 2015

Gold and Lennard-Jones potential

›
Gold e/k=5123°K sigma=2.637 Angström [T. HALICIOGLU and G. M. POUND: Calculation of Potential Energy Parameters ; phys. stat. sol. (a) 30...

example of NVT equilibration in LAMMPS

›
All the simulation was carried out in the NVT ensemble. The initial equilibration was done by heating the system from 20 K to 300 K with di...
Thursday, May 7, 2015

triple point: gold (Au) in both the solid and liquid phases; binodal, spinodal.

›
The Liquid-vapor critical point in a pressure–temperature phase diagram  is at the high-temperature extreme of the liquid–gas phase b...
Monday, April 27, 2015

Comparison of time- and length-scales, accessible to different types of simulation techniques (quantum simulations (QM), molecular dynamics (MD), Brownian Dynamics (BD) and hydrodynamics/fluid dynamics (HD))

›
Computing every force on each atom is a demanding part of a MD simulation. In order to limit the number of force calculations, the smallest ...
1 comment:

introduction to Molecular dynamics, part 2: The MD Algorithm; why ∆t equal to 1 femtosecond?

›
2.2 The MD Algorithm 2.2.1 Verlet’s Algorithm and Velocity Verlet’s Algorithm The governing equations of motions are all ordinary differ...
Wednesday, April 22, 2015

introduction to Molecular dynamics, part 1

›
 Computer simulation methods have been applied to solve many-body problems in physics, physical chemistry and biophysics; these methods are...

gold nanoparticles. Surface stress

›
Among nanoparticles, gold nanoparticles (Au NPs) have been extensively studied; this is partly because gold is the subject of one of the mo...