Trajectory 751

Order parameters quality = 0.4751

Computational methods Simulation metadata
System POPE_CHARMMdrude2023_308K
Author(s) Kav, Batuhan
Date 11/05/2023
DOI 10.5281/zenodo.7916494
Publication N/A
Force field Charmm-Drude polarizable2023
Simulation length (ps) 200000
Trajectory size 2165751444
Pre-equilibration time 0
Time left out 0
Temperature (K) 308
Number of particles 24624
Software openMM
Ions N/A
Water SWM4
Lipids - L1 POPE (36)
Lipids - L2 POPE (36)
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Lipids


POPE
  • Quality total: 0.4751
  • Quality headgroups: 0.2844
  • Quality tails: 0.5705
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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unpublished/ferreiraPOPE unpublished/ferreiraPOPE/1 OP 310 View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 : 0.4751
OP Quality of headgroups: 0.2844
OP Quality of tails: 0.5705
FF Quality: 0

Bilayer thickness : 4.2 nm
Area per lipid : 61.4 Å2