Pure POPC membrane simulations with the CHARMM-Drude force field (OpenMM 7.5.0)
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MD simulation data of a pure POPC membrane with the CHARMM-Drude force field. All the input parameters are available in the *inp file. Total simulation duration is 500 ns. First 100 ns is discarded as equilibration. This data set contains 400 ns data with 4000 frames (saving frequency is 100 ps). Please note that the initial trajectory with 10 ps saving time is not uploaded. In total, 64 POPC lipids in each leaflet, 6400 SWM4-NPD water molecules.
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Zenodo创建时间：
2021-03-15
