Pure POPE membrane simulations with the CHARMM-Drude force field (OpenMM 7.5.0)
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下载链接：
https://zenodo.org/record/4665772
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资源简介：
MD simulation data of a pure POPE membrane with the CHARMM-Drude force field generated with the OpenMM 7.5.0 simulation engine.
All the input parameters are available in the *inp file.
Total simulation duration is 300 ns (100 ns x 3, continuing from the last frame, combined with the mdconvert). First 50 ns is discarded as equilibration. This data set contains 300 ns data with 3000 frames (saving frequency is 100 ps).
In total, 72 POPC lipids in each leaflet (144 in total), 5040 SWM4-NPD water molecules.
The initial structures have been obtained from CHARMM-GUI.
创建时间：
2023-02-05
