Trajectory 352

Order parameters quality = 0.3822

Computational methods Simulation metadata
System 336POPE_15254SOL_310K_v2
Author(s) Thomas Piggot
Date 10/06/2022
DOI 10.5281/zenodo.1293774
Publication N/A
Force field CHARMM36-UA
Simulation length (ps) 100025
Trajectory size 1016472968
Pre-equilibration time 100
Time left out 0
Temperature (K) 310
Number of particles 67602
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPE (168)
Lipids - L2 POPE (168)
Files View on GitHub main
 Download PDB File
 Link to simulation files
Hover over a component to view composition data.
Upper leaflet
Lower leaflet

Lipids


POPE
  • Quality total: 0.3822
  • Quality headgroups: 0.3195
  • Quality tails: 0.41355
Download Mapping File main

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unpublished/ferreiraPOPE unpublished/ferreiraPOPE/1 OP 310 View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

Download JSON main

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 : 0.3822
OP Quality of headgroups: 0.3195
OP Quality of tails: 0.4136
FF Quality: 0.3

Bilayer thickness : 4.4 nm
Area per lipid : 63.3 Å2