Published January 21, 2025
| Version v1
Dataset
Open
PSM aux force field validation
Authors/Creators
Description
PSM simulation parameterized with Sage2.2.1.aux.offxml
Lipids: PSM
Lipid count: 128 (64 per leaflet)
Solvent: TIP3P
Solvent count: 5120 (40 w/l)
Ions: no
Ion Count: n/a
Temperature: 328K
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])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC