Trajectory 367

Order parameters quality = 0.135

Computational methods Simulation metadata
System 128POPS_4480SOL_128SOD_298K_v1
Author(s) Thomas Piggot
Date 10/06/2022
DOI 10.5281/zenodo.1129458
Publication 10.1021/acs.jpcb.9b06091
Force field CHARMM36-UA
Simulation length (ps) 100050
Trajectory size 164953508
Pre-equilibration time 400
Time left out 0
Temperature (K) 298
Number of particles 22144
Software gromacs
Ions SOD(128)
Water TIP3
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.135
  • Quality headgroups: 0.2248
  • Quality tails: 0.09015
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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 : 0.135
OP Quality of headgroups: 0.2248
OP Quality of tails: 0.0901
FF Quality: 1.2

Bilayer thickness : 4.9 nm
Area per lipid : 53.2 Å2