Trajectory 206

Order parameters quality = 0.0627

Computational methods Simulation metadata
System 44CHOL_84POPC_6794SOL_298K_Berger
Author(s) Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel
Date 17/01/2022
DOI 10.5281/zenodo.4643985
Publication 10.1039/c2cp42738a
Force field Berger and Modified Höltje model for cholesterol
Simulation length (ps) 50010
Trajectory size 3124344744
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 26026
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPC:CHOL (42:22)
Lipids - L2 POPC:CHOL (42:22)
Files View on GitHub main
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Lower leaflet

Lipids


CHOL
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: 0.1455
  • Quality headgroups: 0.0978
  • Quality tails: 0.16945
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1021/acs.jctc.3c00648 10.1021/acs.jctc.3c00648/7 FF 300 View
10.1039/c2cp42738a 10.1039/c2cp42738a/4 OP 300 View

Order Parameters CHOL

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Group tail

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 : 0.0627
OP Quality of headgroups: 0.0421
OP Quality of tails: 0.073
FF Quality: 0.329

Bilayer thickness : 4.8 nm
Area per lipid : 45 Å2