Trajectory 731

Order parameters quality = 0.2856

Computational methods Simulation metadata
System POPE_303K
Author(s) Samuli Ollila
Date 03/02/2023
DOI 10.5281/zenodo.7602770
Publication N/A
Force field Charmm-Drude
Simulation length (ps) 360000
Trajectory size 8179881760
Pre-equilibration time 0
Time left out 10
Temperature (K) 310
Number of particles 51408
Software openMM
Ions N/A
Water SWM4
Lipids - L1 POPE (72)
Lipids - L2 POPE (72)
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Lower leaflet

Lipids


POPE
  • Quality total: 0.2856
  • Quality headgroups: 0.0593
  • Quality tails: 0.39865
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Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1021/jp511159q 10.1021/jp511159q/1 FF 308 View
unpublished/ferreiraPOPE unpublished/ferreiraPOPE/1 OP 310 View
10.1021/jacs.1c05549 10.1021/jacs.1c05549/2 OP 310 View

Order Parameters POPE

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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 : 0.2856
OP Quality of headgroups: 0.0593
OP Quality of tails: 0.3986
FF Quality: 11.7858

Bilayer thickness : 4.4 nm
Area per lipid : 56.6 Å2