Chol 15% POPC core force field validation
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下载链接：
https://zenodo.org/record/14713822
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资源简介：
POPC simulation parameterized with Sage2.2.1.aux.offxml
Lipids: POPC/CHOLLipid count: 108 POPC (54 per leaflet) / 20 CHOL (10 per leaflet)Solvent: TIP3PSolvent count: 5120Ions: noIon Count: n/aTemperature: 300KLength of equilibration: 100ns (40 NVT - 60 NPT)Length of production: 500ns
HMR w/ 4fs timestep
0.9 rvdw/rcouloumb cutoff
0.8 rvdw-switch
SMILES strings: POPC: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=OCHOL: [C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
创建时间：
2025-01-21
