Trajectory 367

Order parameters quality = 0.1272

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), 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), SOD(128), SOD(128), SOD(128)
Water TIP3
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.1272
  • Quality headgroups: 0.2248
  • Quality tails: 0.0784
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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 : 0.1272
OP Quality of headgroups: 0.2248
OP Quality of tails: 0.0784
FF Quality: 0.5294

Bilayer thickness : 4.9 nm
Area per lipid : 53.2 Å2