Trajectory 521

Order parameters quality = 0.1692

Computational methods Simulation metadata
System 72POPS_3600SOL_72SOD_298K
Author(s) Melcr, Josef
Date 10/01/2022
DOI 10.5281/zenodo.1487906
Publication N/A
Force field Lipid17 and ff99 ions
Simulation length (ps) 1000020
Trajectory size 3652448252
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 20016
Software gromacs
Ions SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72), SOD(72)
Water SOL
Lipids - L1 POPS (36)
Lipids - L2 POPS (36)
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


POPS
  • Quality total: 0.1692
  • Quality headgroups: 0.1364
  • Quality tails: 0.18565
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1039/C4SM00066H 10.1039/C4SM00066H/1 FF 298 View
10.1039/C4SM00066H 10.1039/C4SM00066H/2 FF 298 View
10.1039/C4SM00066H 10.1039/C4SM00066H/3 FF 298 View
10.1021/acs.jctc.9b00824 10.1021/acs.jctc.9b00824/1 OP 298 View
10.1021/acs.jpcb.9b06091 10.1021/acs.jpcb.9b06091/1 OP 298 View

Order Parameters POPS

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 : 0.1692
OP Quality of headgroups: 0.1364
OP Quality of tails: 0.1856
FF Quality: 0.7368

Bilayer thickness : 4.6 nm
Area per lipid : 57.9 Å2