Large Scale Molecular Dynamics Simulation of Molten Salts

Large Scale Simulation of Parallel Molecular Dynamics

This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology. The implementation is based on the multi-threading parallel programming environment, called ATHAPASCAN 1 which allows to implement and evaluate easily several load-balancing strategies. Some experiments run on one of ...

Large Scale Molecular Dynamics Simulation of Aqueous NaCl Solutions

The understanding of aqueous solution properties is recognized as being important in many areas of physical chemistry and molecular biophysics. Computer simulation has become an important tool in understanding the structure and dynamics of aqueous electrolyte solutions at the atomic or molecular level. Many works of molecular dynamics (MD) simulations have been carried out to investigate hydrat...

Large-scale Molecular-dynamics Simulation of 19 Billion Particles

We have performed parallel large-scale molecular-dynamics simulations on the QSCmachine at Los Alamos. The good scalability of the SPaSM code is demonstrated together with its capability of efficient data analysis for enormous system sizes up to 19 000 416 964 particles. Furthermore, we introduce a newly-developed graphics package that renders in a very efficient parallel way a huge number of s...

Large-scale Molecular Dynamics Simulation Using Vector and Parallel Computers

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...