Trajectory 870

Order parameters quality = N/A

Computational methods Simulation metadata
System POPI-POPC (80:20), full hydration, 310 K, NH4+ counter ions
Author(s) Kurki, Milla
Date 05/01/2026
DOI 10.5281/zenodo.10253820
Publication N/A
Force field CHARMM36
Simulation length (ps) 500010
Trajectory size 10816314552
Pre-equilibration time 3
Time left out 50
Temperature (K) 310
Number of particles 58080
Software gromacs
Ions NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160), NH4(160)
Water TIP3
Lipids - L1 POPI:POPC (80:20)
Lipids - L2 POPI:POPC (80:20)
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


POPI
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions

Order Parameters POPI

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters POPC

Download JSON main

Group 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 : N/A
OP Quality of headgroups: N/A
OP Quality of tails: N/A
FF Quality: N/A

Bilayer thickness : 4.7 nm
Area per lipid : 61.1 Å2