Trajectory 761

Order parameters quality = 0.568

Computational methods Simulation metadata
System POPC_128_OPENFF_300K
Author(s) Frankel, Patrick
Date 01/09/2023
DOI 10.5281/zenodo.8299506
Publication N/A
Force field OpenFF
Simulation length (ps) 200005
Trajectory size 4708052932
Pre-equilibration time 0
Time left out 50
Temperature (K) 300
Number of particles 32152
Software gromacs
Ions N/A
Water TIP3P
Lipids - L1 POPC (64)
Lipids - L2 POPC (64)
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Upper leaflet
Lower leaflet

Lipids


POPC
  • Quality total: 0.568
  • Quality headgroups: 0.5872
  • Quality tails: 0.5584
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Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1021/acs.jctc.3c00648 10.1021/acs.jctc.3c00648/1 FF 300 View
10.1039/c2cp42738a 10.1039/c2cp42738a/1 OP 298 View
10.1021/acs.jpcb.4c04719 10.1021/acs.jpcb.4c04719/4 OP 298 View

Order Parameters POPC

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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 : 0.568
OP Quality of headgroups: 0.5872
OP Quality of tails: 0.5584
FF Quality: 1.755

Bilayer thickness : 4.3 nm
Area per lipid : 60.2 Å2