Computation times for the construction of neighbor lists: simple vs. grid search.

<p>Shown are the results for the Lennard-Jones fluid as a function of particles in the system. In addition to the data points for the simple and grid search algorithms, lines indicate the scaling law with 2 and 1 as the exponent, respectively. These exponents result from the cost of the simple and grid search algorithm:</p

Average computational cost per iteration step (in seconds) for simplex and relative entropy-based coarse-graining.

<p>For the simplex methods the number in the bracket denote the time spend in energy minimization before the actual molecular dynamics part.</p

Comparisons of CG potentials (a) and RDFs (b) for bulk water.

<p>All methods fit the target RDF sufficiently well and lead to potential of similar shape. The relative entropy method has a slightly smaller error due the fact that more parameter are available in the potential form.</p

Absolute computation time for the radial distribution function calculation as a function of threads.

<p>The small system holds 5324, the medium 17687 and the big system 60132 particles. The dashed line shows the ideal scaling line. Also shown are the results from the script-based parallelization of multi_g_rdf.</p

Simulated water-methanol mixtures.

<p>Simulated water-methanol mixtures.</p