Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer

Evaluation of effective coarse graining (CG) degree and reasonable speedup relative to all-atomistic (AA) model was conducted provide a basis for building appropriate larger-scale model. The reproducibility atomistic conformation temperature transferability both act as the analysis criteria resolve maximum acceptable CG degree. Taking short- long time spans into account simultaneously in estimation computational speedup, dynamic scaling factor is accessible fitting mean squared displacement ratio AA an exponential function. Computing loss parallel running indispensable component acceleration, which also added evaluation. Subsequently, quantified prediction arises multiplication factor, computing loss, step, square reduction number degrees freedom. Polyethylene oxide adopted reference system execute direct Boltzmann inversion iterative inversion. Bonded non-bonded potentials were calculated models with 1~4 monomers per bead. determined two at most four orders magnitude over this study. Determination effectiveness corresponding available tools larger spatiotemporal-scale calculations.