Trajectory 106

Order parameters quality = 0.0863

Computational methods Simulation metadata
System POPS_298K
Author(s) Thomas Piggot
Date 01/10/2021
DOI 10.5281/zenodo.1129415
Publication N/A
Force field CHARMM36
Simulation length (ps) 100050
Trajectory size 221984508
Pre-equilibration time 400
Time left out 0
Temperature (K) 298
Number of particles 29824
Software gromacs
Ions SOD(128)
Water TIP3
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


POPS
  • Quality total: 0.0863
  • Quality headgroups: 0.177
  • Quality tails: 0.04095
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 : 0.0863
OP Quality of headgroups: 0.177
OP Quality of tails: 0.041
FF Quality: 2.2

Bilayer thickness : 4.9 nm
Area per lipid : 54.6 Å2