Trajectory 730

Order parameters quality = 0.1791

Computational methods Simulation metadata
System POPE_310K
Author(s) Samuli Ollila
Date 03/02/2023
DOI 10.5281/zenodo.7602924
Publication N/A
Force field AMOEBA
Simulation length (ps) 329670
Trajectory size 2130422484
Pre-equilibration time 0
Time left out 50
Temperature (K) 310
Number of particles 17640
Software openMM
Ions N/A
Water HOH
Lipids - L1 POPE (36)
Lipids - L2 POPE (36)
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Lipids


POPE
  • Quality total: 0.1791
  • Quality headgroups: 0.2059
  • Quality tails: 0.16565
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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unpublished/ferreiraPOPE unpublished/ferreiraPOPE/1 OP 310 View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 : 0.1791
OP Quality of headgroups: 0.2059
OP Quality of tails: 0.1656
FF Quality: 3.8

Bilayer thickness : 3.8 nm
Area per lipid : 66.9 Å2