Trajectory 790

Order parameters quality = 0.2271

Computational methods Simulation metadata
System POPE(313K,rfz)
Author(s) Alexey Nesterenko
Date 17/10/2023
DOI 10.5281/zenodo.8435138
Publication N/A
Force field Charmm36
Simulation length (ps) 512240
Trajectory size 21689266080
Pre-equilibration time 0
Time left out 100
Temperature (K) 310
Number of particles 35280
Software gromacs
Ions N/A
Water TIP3
Lipids - L1 POPE (72)
Lipids - L2 POPE (72)
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Lipids


POPE
  • Quality total: 0.2271
  • Quality headgroups: 0.3724
  • Quality tails: 0.15445
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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unpublished/ferreiraPOPE unpublished/ferreiraPOPE/1 OP 310 View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 : 0.2271
OP Quality of headgroups: 0.3724
OP Quality of tails: 0.1544
FF Quality: 2

Bilayer thickness : 4.7 nm
Area per lipid : 55.3 Å2