Trajectory 834
Order parameters quality = 0.3115
| Computational methods | Simulation metadata |
|---|---|
| System | POPCandTIP3P |
| Author(s) | Hoelfich, Jullianne |
| Date | 14/05/2025 |
| DOI | 10.5281/zenodo.15065566 |
| Publication | N/A |
| Force field | Sage2.2.0 Espaloma Charges |
| Simulation length (ps) | 200100 |
| Trajectory size | 245244140 |
| Pre-equilibration time | 100 |
| Time left out | 50 |
| Temperature (K) | 300 |
| Number of particles | 32512 |
| Software | gromacs |
| Ions | N/A |
| Water | TIP3P |
| Lipids - L1 | POPC (128) |
| Lipids - L2 | N/A |
| Files |
View on GitHub main Download PDB File Link to simulation files |
Hover over a component to view composition data.
Upper leaflet
Lower leaflet
Lipids
POPC
- Quality total: 0.3115
- Quality headgroups: 0.5361
- Quality tails: 0.1992
Related experiments:
| Article DOI | Internal ID | Type | Temperature | Actions |
|---|---|---|---|---|
| 10.1021/acs.jctc.3c00648 | 10.1021/acs.jctc.3c00648/1 | FF | 300 | View |
| 10.1039/c2cp42738a | 10.1039/c2cp42738a/1 | OP | 298 | View |
| 10.1021/acs.jpcb.4c04719 | 10.1021/acs.jpcb.4c04719/4 | OP | 298 | View |
Order Parameters POPC
Download JSON mainGroup sn-1
Group sn-2
Group headgroup
Group glycerol backbone
Area per lipid
Form Factor
Experimental and Molecular Dynamics based descriptors
Quality of Order Parameters :
0.3115
OP Quality of headgroups: 0.5361
OP Quality of tails: 0.1992
FF Quality: 3.045
OP Quality of headgroups: 0.5361
OP Quality of tails: 0.1992
FF Quality: 3.045
Bilayer thickness :
3.8 nm
Area per lipid : 70.2 Å2
Area per lipid : 70.2 Å2