Pure POPC Membrane with 450mM CaCl2 simulations using Drude Polarizable Force Field and OpenMM
收藏Zenodo2021-04-15 更新2026-05-25 收录
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https://zenodo.org/record/4683391
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资源简介：
500 ns MD simulation of pure POPC membrane using Charmm-Drude polarizable force field. The system contains 128 POPC lipids, 52 CaCl2, and 6400 SWM4 water molecules. The simulation have been performed using OpenMM 7.4.1 Frames are saved in every 100 ps. Before running the Drude simulation, the system has been equilibriated using Charmm36 force field for 200 ns. The last frame of that simulation was used to generate Drude polarizable model. The first 100 ns of the Drude simulation has been discarded from this dataset. wrapped.dcd has a frame saving frequency of 100 ps. <strong>This data set is uploaded again, as the trajectories in the previous versions could have some imaging problems.</strong>
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Zenodo
创建时间：
2021-04-15
