Trajectory 58

Order parameters quality = 0.0002

Computational methods Simulation metadata
System POPC:POPG(4:1)_T298K
Author(s) Kiirikki, M. Anne; Ollila O. H. Samuli
Date 04/10/2021
DOI 10.5281/zenodo.3996952
Publication N/A
Force field CHARMM36
Simulation length (ps) 300020
Trajectory size 7612055464
Pre-equilibration time 100
Time left out 0
Temperature (K) 298
Number of particles 137004
Software gromacs
Ions SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88), SOD(88)
Water TIP3
Lipids - L1 POPG:POPC (44:175)
Lipids - L2 POPG:POPC (44:175)
Files View on GitHub main
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 Link to simulation files
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Lower leaflet

Lipids


POPG
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: 0.0063
  • Quality headgroups: 0.0063
  • Quality tails: N/A
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1002/j.1460-2075.1987.tb02595.x 10.1002/j.1460-2075.1987.tb02595.x/4 OP 298 View

Order Parameters POPG

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 : 0.0002
OP Quality of headgroups: 0.0002
OP Quality of tails: 0
FF Quality: N/A

Bilayer thickness : 4.2 nm
Area per lipid : 63.9 Å2