Trajectory 792

Order parameters quality = 0.5635

Computational methods Simulation metadata
System POPC_128_OPENFF_300K
Author(s) Patrick Frankel
Date 16/10/2023
DOI 10.5281/zenodo.8411425
Publication N/A
Force field OpenFF
Simulation length (ps) 200010
Trajectory size 2354061808
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: 0.5635
  • Quality headgroups: 0.5935
  • Quality tails: 0.54845
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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 : 0.5635
OP Quality of headgroups: 0.5935
OP Quality of tails: 0.5484
FF Quality: 2.055

Bilayer thickness : 4.4 nm
Area per lipid : 59.5 Å2