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MD simulation of POPC bilayer with OPLS3e force field. Full hydration 44 w/l

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Zenodo2024-01-19 更新2026-06-05 收录
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MD simulation of POPC (1-palmitoyl-2-oleoyl-phosphatidylcholine) bilayer with OPLS3e force field. Full hydration 44 w/l. Dataset contains trajectories (_trj), topologies (-out.cms) and input files (.cfg, .msj, .cms), and other files. For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named popc44_x-xns_trj.tar.gz) Gromacs converted files are also included: popchydr44_0-500ns.xtc, desmond_md_popc200lip500ns-in_converted.gro desmond_md_popc200lip500ns-in_converted.top System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8859 Simulation engine: Desmond 2019-4 (This version includes fixed time stamps in converted .xtc file)

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创建时间:
2024-01-19
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