Trajectory 483

Order parameters quality = 0.042

Computational methods Simulation metadata
System 72POPS_3600SOL_72SOD_298K
Author(s) Melcr, Josef
Date 13/01/2022
DOI 10.5281/zenodo.1487761
Publication N/A
Force field Lipid17 and Dang ions
Simulation length (ps) 1000020
Trajectory size 3652498440
Pre-equilibration time 50
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)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.042
  • Quality headgroups: 0.0799
  • Quality tails: 0.0231
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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 : 0.042
OP Quality of headgroups: 0.0799
OP Quality of tails: 0.0231
FF Quality: 0.119

Bilayer thickness : 4.9 nm
Area per lipid : 52.9 Å2