Trajectory 589

Order parameters quality = 0.2744

Computational methods Simulation metadata
System 18CHOL_110POPC_8481SOL_298K_Berger
Author(s) Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel
Date 17/01/2022
DOI 10.5281/zenodo.4643914
Publication 10.1039/c2cp42738a
Force field Berger and Modified Höltje model for cholesterol
Simulation length (ps) 50010
Trajectory size 3803560560
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 31685
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPC:CHOL (55:9)
Lipids - L2 POPC:CHOL (55:9)
Files View on GitHub main
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 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


CHOL
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: 0.3716
  • Quality headgroups: 0.0291
  • Quality tails: 0.54275
Download Mapping File main

Related experiments:

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

Order Parameters CHOL

Download JSON main

Group tail

Order Parameters POPC

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 : 0.2744
OP Quality of headgroups: 0.0215
OP Quality of tails: 0.4008
FF Quality: 0.2661

Bilayer thickness : 4.5 nm
Area per lipid : 55.9 Å2