Molecular dynamics trajectory compression with a coarse-grained model.
Molecular dynamics trajectory compression with a coarse-grained model.
复制标题
DOI：
10.1109/tcbb.2011.141
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Feig M
中科院分区：
文献类型：
--
作者：
Cheng YM;Gopal SM;Law SM;Feig M
分子动力学轨迹是非常数据密集型的，从而限制了这些数据的共享和存档。一种可能的解决方案是压缩轨迹数据。在这里，轨迹压缩的基础上转换到粗粒度模型PRIMO的建议。压缩后的数据约为原始数据的三分之一，快速解压缩是可能的，从PRIMO到全原子表示的分析重建过程。该协议在很大程度上保留了结构特征，并且在更有限的程度上也保留了原始轨迹的能量特征。
Molecular dynamics trajectories are very data-intensive thereby limiting sharing and archival of such data. One possible solution is compression of trajectory data. Here, trajectory compression based on conversion to the coarse-grained model PRIMO is proposed. The compressed data is about one third of the original data and fast decompression is possible with an analytical reconstruction procedure from PRIMO to all-atom representations. This protocol largely preserves structural features and to a more limited extent also energetic features of the original trajectory.