Published February 13, 2025
| Version v1
Dataset
Open
POPC openff-1.3.1 replicate 1
Authors/Creators
Description
Parameterized with OpenFF openff-1.3.1.offxml, AM1BCC charges, TIP3P water parameters
Lipids: POPC
Lipid count: 128 (64 per leaflet)
Solvent: TIP3P
Solvent count: 5120 (40 w/l)
Ions: no
Ion Count: n/a
Temperature: 300K
Length 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 string: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O