Trajectory 851

Order parameters quality = N/A

Computational methods Simulation metadata
System POPC:Gb3_run2(95:5 mol:mol)
Author(s) Alexander Vogel (alexander.vogel@medizin.uni-leipzig.de), Daniel B. Werz (daniel.werz@chemie.uni-freiburg.de)
Date 09/12/2025
DOI 10.5281/zenodo.10635875
Publication N/A
Force field CHARMM36m
Simulation length (ps) 7250000
Trajectory size 1988933344
Pre-equilibration time 0
Time left out 1000
Temperature (K) 310
Number of particles 74381
Software gromacs
Ions SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27), SOD(27), CLA(27)
Water TIP3
Lipids - L1 POPC:GB3 (95:5)
Lipids - L2 POPC:GB3 (95:5)
Files View on GitHub main
 Download PDB File
 Link to simulation files
Hover over a component to view composition data.
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Lower leaflet

Lipids


POPC
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
GB3
  • 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 POPC

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters GB3

Download JSON main

Group sn-1

Group sn-2

Group backbone

Group headgroup

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 : 4.3 nm
Area per lipid : 63.8 Å2