Trajectory 400

Order parameters quality = 0.5323

Computational methods Simulation metadata
System 500POPE_25000SOL_310K_GROMOS-CKP
Author(s) ANTONIO PEON
Date 13/05/2022
DOI 10.5281/zenodo.3237754
Publication N/A
Force field GROMOS-CKP
Simulation length (ps) 100010
Trajectory size 3737642988
Pre-equilibration time 400
Time left out 0
Temperature (K) 310
Number of particles 101000
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPE (250)
Lipids - L2 POPE (250)
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Lipids


POPE
  • Quality total: 0.5323
  • Quality headgroups: 0.2949
  • Quality tails: 0.651
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Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1021/jp511159q 10.1021/jp511159q/1 FF 308 View
unpublished/ferreiraPOPE unpublished/ferreiraPOPE/1 OP 310 View
10.1021/jacs.1c05549 10.1021/jacs.1c05549/2 OP 310 View

Order Parameters POPE

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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 : 0.5323
OP Quality of headgroups: 0.2949
OP Quality of tails: 0.651
FF Quality: 0.4

Bilayer thickness : 4.2 nm
Area per lipid : 59.6 Å2