Trajectory 842

Order parameters quality = 0.0978

Computational methods Simulation metadata
System POPS_prosECCo
Author(s) Nencini, Ricky
Date 23/09/2025
DOI 10.5281/zenodo.10467181
Publication https://doi.org/10.1021/acs.jctc.4c00743
Force field PROSECCO
Simulation length (ps) 500100
Trajectory size 653757492
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 35712
Software gromacs
Ions SOD(144)
Water SOL
Lipids - L1 POPS (72)
Lipids - L2 POPS (72)
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Upper leaflet
Lower leaflet

Lipids


POPS
  • Quality total: 0.0978
  • Quality headgroups: 0.2491
  • Quality tails: 0.0222
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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 : 0.0978
OP Quality of headgroups: 0.2491
OP Quality of tails: 0.0222
FF Quality: 1.677

Bilayer thickness : 4.9 nm
Area per lipid : 54.2 Å2