Trajectory 814

Order parameters quality = 0.8

Computational methods Simulation metadata
System 200POPC_9kSOL_300K
Author(s) Milla Kurki
Date 05/07/2024
DOI 10.5281/zenodo.10958387
Publication N/A
Force field OPLS4
Simulation length (ps) 499930
Trajectory size 10047004124
Pre-equilibration time 0
Time left out 100
Temperature (K) 300
Number of particles 53800
Software gromacs
Ions N/A
Water SPC
Lipids - L1 POPC (100)
Lipids - L2 POPC (100)
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Upper leaflet
Lower leaflet

Lipids


POPC
  • Quality total: 0.8
  • Quality headgroups: 0.7278
  • Quality tails: 0.8361
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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 : 0.8
OP Quality of headgroups: 0.7278
OP Quality of tails: 0.8361
FF Quality: 0.155

Bilayer thickness : 4 nm
Area per lipid : 66.7 Å2