Programmable Potentials: Approximate N-body potentials from coarse-level logic.

ABSTRACT: This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the "coefficients" of the potentials are smoothed versions of the associated logic functions. These potentials allow

SUBMITTER: Thakur GS 

PROVIDER: S-EPMC5037383 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature