Trajectory 30

Order parameters quality = 0.3666

Computational methods Simulation metadata
System 128POPC_5120SOL_298K
Author(s) Girych Mykhailo; Ollila O. H. Samuli
Date 03/01/2022
DOI 10.5281/zenodo.30898
Publication N/A
Force field Lipid14 with Verlet scheme
Simulation length (ps) 100010
Trajectory size 1205630200
Pre-equilibration time 105
Time left out 0
Temperature (K) 298.15
Number of particles 32512
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPC (64)
Lipids - L2 POPC (64)
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Lipids


POPC
  • Quality total: 0.3666
  • Quality headgroups: 0.5799
  • Quality tails: 0.26005
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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 : 0.3666
OP Quality of headgroups: 0.5799
OP Quality of tails: 0.26
FF Quality: 0.855

Bilayer thickness : 4.2 nm
Area per lipid : 63.3 Å2