Trajectory 502

Order parameters quality = 0.0593

Computational methods Simulation metadata
System POPS_298K_Berger
Author(s) Tom Piggot
Date 04/01/2022
DOI 10.5281/zenodo.1129425
Publication http://dx.doi.org/10.1021/acs.jpcb.9b06091
Force field Berger
Simulation length (ps) 100050
Trajectory size 153482344
Pre-equilibration time 400
Time left out 0
Temperature (K) 298
Number of particles 20608
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: 0.0593
  • Quality headgroups: 0.1288
  • Quality tails: 0.0246
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 : 0.0593
OP Quality of headgroups: 0.1288
OP Quality of tails: 0.0246
FF Quality: 0.0695

Bilayer thickness : 5.1 nm
Area per lipid : 50.1 Å2