Trajectory 5

Order parameters quality = 0.1332

Computational methods Simulation metadata
System POPS_298K
Author(s) Piggot, Thomas
Date 01/10/2021
DOI 10.5281/zenodo.1129415
Publication N/A
Force field CHARMM36
Simulation length (ps) 100050
Trajectory size 221970700
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 TIP3
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
Files View on GitHub main
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 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


POPS
  • Quality total: 0.1332
  • Quality headgroups: 0.2618
  • Quality tails: 0.069
Download Mapping File main

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 : 0.1332
OP Quality of headgroups: 0.2618
OP Quality of tails: 0.069
FF Quality: 0.2602

Bilayer thickness : 4.8 nm
Area per lipid : 56.3 Å2