Trajectory 483

Order parameters quality = 0.0429

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)
Water SOL
Lipids - L1 POPS (36)
Lipids - L2 POPS (36)
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Upper leaflet
Lower leaflet

Lipids


POPS
  • Quality total: 0.0429
  • Quality headgroups: 0.0799
  • Quality tails: 0.0244
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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

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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 : 0.0429
OP Quality of headgroups: 0.0799
OP Quality of tails: 0.0244
FF Quality: 2.1

Bilayer thickness : 4.9 nm
Area per lipid : 52.9 Å2