Trajectory 844

Order parameters quality = N/A

Computational methods Simulation metadata
System ECOLI_MODEL_MEMBRANE_UIB
Author(s) Alexey Nesterenko and Olivia Lykke Nygaard
Date 11/11/2025
DOI 10.5281/zenodo.16842791
Publication https://doi.org/10.5281/zenodo.15600823
Force field CHARMM36
Simulation length (ps) 1000020
Trajectory size 10908496936
Pre-equilibration time 0
Time left out 0
Temperature (K) 310
Number of particles 58594
Software gromacs
Ions POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28), POT(88), CLA(28)
Water TIP3
Lipids - L1 DOPG:PYPE:PVCL (20:75:5)
Lipids - L2 DOPG:PYPE:PVCL (20:75:5)
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


PVCL
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
DOPG
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
PYPE
  • 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 PVCL

Download JSON main

Group sn-1 1

Group sn-1 2

Group sn-2 1

Group sn-2 2

Group headgroup

Group glycerol backbone 1

Group glycerol backbone 2

Order Parameters DOPG

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters PYPE

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 : 4.1 nm
Area per lipid : 63.9 Å2