3k disordered 3-component-system [DPPC-DOPC-CHOL]

(3K DDC Mol. Mod.)

This dataset contains one file with molecular dynamics (MD) simulation data for a three-component system [DPPC-DOPC-CHOL]. It is the default dataset (3k disordered) used for the P2B1 benchmark. It is a 10 microsecond (μs), coarse-grained bead simulation in Protein Data Bank format containing 3,000 lipids and 3,000 frames. Extracting this 2.87 GB file (3k_run10_10us.35fs-DPPC.10-DOPC.70-CHOL.20.dir.tar.gz) produces a directory called 3k_run10_10us.35fs-DPPC.10-DOPC.70-CHOL.20.dir that contains 29 .npz files, which are the MD simulation data, split into 29 chunks. The first 28 files are 107 MB each; the last is 66 MB. The chunk shape is (100, 3040, 12, 20), the last three dimensions of which correspond to the number of molecules, the number of beads, and the number of features. The data format is [Frames (2900), Molecules (3040), Beads (12), [rel_x, rel_y, rel_z, CHOL, DPPC, DIPC, Head, Tail, BL1, BL2, BL3, BL4, BL5, BL6, BL7, BL8, BL9, BL10, BL11, BL12] (20)]. This is from the BAASiC ADMIRRAL (formerly known as Pilot 2) dataset produced at LLNL (LLNL-MI-724660), produced under contract DE-AC52-07NA27344, and from 11/28/17. For more information, refer to the GitHub Repository (https://github.com/CBIIT/NCI-DOE-Collab-Pilot2-Autoencoder_MD_Simulation_Data).