Grand challenges in computational physics

Three types of computational soft-matter problems revisited, an own-selection-based opinion

“…PE: The simulations can first be run safely on standard computers with preferred compilers, the computers being equipped with GPU units, possibly assimilated with CUDA environment. More atomisitic detail [1,2], unavoidable when embarking on biomolecule's folding events, can be tested by means of, e.g., Yasara software, or if really needed, in allatom framework. Or, predictions toward molecule's conformational changes can be made with popular CASP tests, preceding other attempts for probing some mutations in molecule's configuration subspace [14].…”

“…As pointed out by Hamacher [1] computational physics methodologies have become the third leg of natural sciences, specifically, of biological physics and chemistry, because they are striving for effective merging of theory and experiment, sometimes also extending crucially their influence ranges.…”

Efficient computation and statistical assessment of transfer entropy

“…As one of us recently argued [17], computational physics could greatly benefit from close collaborations with computer scientists, especially in the fields of algorithmics and high-performance computing. Unfortunately, these communities seem to have Tables 1, 2, respectively.…”