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MD simulation trajectory and related files for DMPC lipid bilayer in full hydration at 303 K with Lipid21

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Zenodo2026-06-08 更新2026-06-18 收录
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A MD simulation of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) conducted as part of a bachelor's project. Simulation ran with Gromacs 2026.1, Amber Lipid21 force field (as obtained from CHARMM-GUI on 13.05.2026) in full hydration. T= 303.15 K, 40 DMPC (20 per leaflet) molecules, 1360 TIP3P molecules. The uploaded 100 ns trajectory was saved every 10 ps. We recommend discarding the first 7 ns to guarantee equilibration, see the attached plot time_ApLAMBER.png. Note: The file productionA.tpr, made with Gromacs 2026.1, was used for the simulation; the file productionA_2025.tpr, made with Gromacs 2025.4, is provided to enable analysis with the current version of MDAnalysis.

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Zenodo
创建时间:
2026-06-08
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