Sentence examples for molecular dynamics computing from inspiring English sources
The new supercomputer is distinguished from other molecular dynamics computing tools like I.B.M.'s BlueGene/L supercomputer and the Stanford Folding@home distributed computing project in that the machine is designed to simulate a very narrow set of problems on biological processes that take place over a millisecond or longer.
Grand canonical Monte Carlo simulations were combined with equilibrium molecular dynamics to compute adsorption and diffusion of Xe/Kr, Xe/Ar and Xe/Rn mixtures in 115 different MOFs.
An approach that takes mobility into account could be to simulate the molecular dynamics and compute the accessibility as thermodynamic average.
We employ molecular dynamics simulation to compute the behavior and deformation properties of carbon nanotubes under combined application of compression and torsion.
Molecular dynamics (MD) methods compute the trajectory of a system of point particles in response to a potential function by numerically integrating Newtonʼs equations of motion.
To this end we performed equilibrium molecular dynamics simulations and computed the change to thermal conductivity due to a series of clustering and non-clustering point defects using the Green Kubo method.
Here, using the reactive empirical bond order (REBO) molecular dynamics potential, we compute the free energy and binding energy of GOs at different oxygen concentrations and epoxide to hydroxyl ratios, as well as the distortion energies of graphene lattice.
SHAKE is a widely used approach to compute molecular dynamics trajectories with constraints.
The thermal property of single layer graphene sheet is investigated in this work by using an embedded approach of molecular dynamics (MD) and soft computing method.
Further, energies for dislocations creating slip in the matrix/precipitates, interacting with the GBs and nucleating/agglomerating within the PSB are computed via molecular dynamics.
The average specific volume of the model poly 3-aminopropyl methyl siloxane) as a function of tempoly 3-aminopropylglass transition was comethyl from molecular dynamicsiloxanetions.
