Efficient compressed database of equilibrated configurations of ring-linear polymer blends for MD simulations.

ABSTRACT: To effectively archive configuration data during molecular dynamics (MD) simulations of polymer systems, we present an efficient compression method with good numerical accuracy that preserves the topology of ring-linear polymer blends. To compress the fraction of floating-point data, we used the Jointed Hierarchical Precision Compression Number - Data Format (JHPCN-DF) method to apply zero padding for the tailing fraction bits, which did not affect the numerical accuracy, then compressed the data with Huffman coding. We also provided a dataset of well-equilibrated configurations of MD simulations for ring-linear polymer blends with various lengths of linear and ring polymers, including ring complexes composed of multiple rings such as polycatenane. We executed 10⁹ MD steps to ob

SUBMITTER: Hagita K 

PROVIDER: S-EPMC8825841 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature