Sentence examples for molecular dynamics steps from inspiring English sources

Each cycle was carried out for a total of 250 ps (125,000 molecular dynamics steps).

This test was done at fixed molecular dynamics step size and therefore fixed cost per trajectory.

The reduction in the forces by about a factor two from the field transformation allows a larger molecular dynamics step size by about the same factor.

Comment 3: While the average RMSD over the whole test set presented in Table  4 does decrease after the molecular dynamics step, it turns out that the number of solid predictions (RMSD < 5 Å) actually drops from 4 to 2 (Table  4).

The HMC uses the molecular dynamics (MD) steps as the global Monte Carlo (MC) moves to reach areas of high probability where the gradient of the log-density of the Posterior acts as a guide during the search process.

It improves sampling of hybrid Monte Carlo (HMC) by allowing larger time steps and system sizes in the molecular dynamics (MD) step.

The standard detailed balance condition requires that momenta are negated upon rejection of a molecular dynamics proposal step.

Models with the different cross-linking ratios were created in the molecular dynamics calculation step and uniaxial elongation simulations were performed.

Fourier Transform Infrared and Broadband Dielectric Spectroscopies were applied to follow kinetics as well as molecular dynamics upon step-growth polymerization of bisphenol-A diglycidyl ether (DGEBA) with aniline both in bulk and in anodic aluminum oxide (AAO) membranes.

By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards.

For each alternative alignment, the MODELLER program [11] is used to build an ensemble of one hundred models, all solutions of the same distance geometry problem, but with different initial conditions for the molecular dynamics optimization step.