Coarse-grained algorithm

At the heart of the platform was a coarse-grained physical description of the binding free energy, which was trained with a proprietary machine learning algorithm. The coarse-grained physical model used was ... 

Fig. 5.13. Relaxation time r3 plotted vs. temperature for the coarse-grained model of PE with N = 20, using the random hopping algorithm (upper set of data) or the slithering snake algorithm (lower set of data), respectively. The time r3 is of the same order as the Rouse relaxation time of the chains, and is defined in terms of a crossing criterion for the mean-square displacements [41], g3(t = r3) = g2(t = r3) [See Eqs. (5.2) and 5.3)]. From [32]...

Coarse-Grained Reactive Molecular Dynamics Algorithm... 

In order to include the stractural component of proton diffusion, a coarse-grained RMD algorithm has been developed to study stractural diffusion. The algorithm is composed of three steps ... 

Further, the coarse grained nature of the algorithm will allow the extension of modeling of proton transport in bulk water to PFSA membranes because hydrated protons form similar Zundel-ion-like stractme and Eigen-ion-like structure with the oxygen of the sulfonate groups, which can be easily integrated into the RMD formalism. 

The load balance of a parallel computation is a measure of the regularity of the completion of all concurrent tasks. In other words, when all parallel tasks at some phase of a calculation terminate (e.g., complete useful work) at the same time, that phase of calculation is said to be load-balanced. Generally, the completion of concurrent tasks is the most important design criterion, but applications can be unbalanced when they are initiated. Perfect load balance is rare for most parallel chemistry applications. Load balance is related to the granularity the more coarse grained an application is, the more difficult it can be to achieve load balance. Care must be taken to optimize an algorithm to produce a load-balanced application. 

Many algorithms in computational chemistry either are parallel at a very coarse grain (e.g., Monte Carlo, SCF) or are readily addressed with a static... 

Polymers. - 8.2.1 Algorithms and Coarse-Graining. Overwhelmingly, the majority of simulation algorithms over the past decade for polymers in melt or solution have been based on MC methods. This is because MC methods, while complicated for high molecular weight chains, are considerably faster than MD... 

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