Trajectory 422

Order parameters quality = 0.2249

Computational methods Simulation metadata
System 128POPC_3552SOL_298K
Author(s) Ollila Samuli
Date 29/06/2022
DOI 10.5281/zenodo.6656031
Publication http://dx.doi.org/10.1021/jp807056c
Force field Chiu Gromos
Simulation length (ps) 50010
Trajectory size 2078455608
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 17312
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPC (64)
Lipids - L2 POPC (64)
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Lower leaflet

Lipids


POPC
  • Quality total: 0.2249
  • Quality headgroups: 0.1467
  • Quality tails: 0.264
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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 : 0.2249
OP Quality of headgroups: 0.1467
OP Quality of tails: 0.264
FF Quality: 0.755

Bilayer thickness : 4.3 nm
Area per lipid : 62.8 Å2