Trajectory 529

Order parameters quality = 0.1794

Computational methods Simulation metadata
System 128POPS_4880SOL_128SOD_298K_v1
Author(s) Thomas Piggot
Date 12/10/2021
DOI 10.5281/zenodo.1129441
Publication N/A
Force field Slipids
Simulation length (ps) 100050
Trajectory size 221912104
Pre-equilibration time 400
Time left out 0
Temperature (K) 298
Number of particles 29824
Software gromacs
Ions SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128)
Water SOL
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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: 0.1794
  • Quality headgroups: 0.1125
  • Quality tails: 0.2129
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 : 0.1794
OP Quality of headgroups: 0.1125
OP Quality of tails: 0.2129
FF Quality: 0.9591

Bilayer thickness : 4.5 nm
Area per lipid : 58 Å2