Trajectory 292

Order parameters quality = 0.1134

Computational methods Simulation metadata
System 128POPS_4480SOL_128SOD_298K_v1
Author(s) Thomas Piggot
Date 17/01/2022
DOI 10.5281/zenodo.1283335
Publication N/A
Force field MacRog
Simulation length (ps) 100050
Trajectory size 221997532
Pre-equilibration time 400
Time left out 0
Temperature (K) 298
Number of particles 29824
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 SOL
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.1134
  • Quality headgroups: 0.1902
  • Quality tails: 0.075
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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 : 0.1134
OP Quality of headgroups: 0.1902
OP Quality of tails: 0.075
FF Quality: 0.2221

Bilayer thickness : 4.9 nm
Area per lipid : 52.6 Å2