摘要：To efectively archive confguration data during molecular dynamics (MD) simulations of polymer systems, we present an efcient compression method with good numerical accuracy that preserves the topology of ring-linear polymer blends . To compress the fraction of foating-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 afect the numerical accuracy, then compressed the data with Hufman coding . We also provided a dataset of well-equilibrated confgurations 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 obtain 150 equilibrated confgurations . The combination of JHPCN-DF and SZ compression achieved the best compression ratio for all cases . Therefore, the proposed method enables efcient archiving of MD trajectories . Moreover, the publicly available dataset of ring-linear polymer blends can be employed for studies of mathematical methods, including topology analysis and data compression, as well as MD simulations .
