Trajectory 443

Order parameters quality = 0.51

Computational methods Simulation metadata
System 72POPS_3600SOL_72SOD_298K_ECC-lipid
Author(s) Melcr, Josef
Date 20/01/2022
DOI 10.5281/zenodo.1488094
Publication N/A
Force field ECC-lipids, SPC water model, ECC-ions
Simulation length (ps) 1000020
Trajectory size 3670357092
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 20016
Software gromacs
Ions SOD(72)
Water SOL
Lipids - L1 POPS (36)
Lipids - L2 POPS (36)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.51
  • Quality headgroups: 0.1614
  • Quality tails: 0.68435
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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

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 : 0.51
OP Quality of headgroups: 0.1614
OP Quality of tails: 0.6844
FF Quality: 0.4

Bilayer thickness : 4.3 nm
Area per lipid : 60 Å2