Trajectory 704

Order parameters quality = 0.1225

Computational methods Simulation metadata
System MacRog_POPC_CHOL47_S
Author(s) Matti Javanainen
Date 17/10/2022
DOI 10.5281/zenodo.7061800
Publication N/A
Force field MacRog
Simulation length (ps) 1001000
Trajectory size 113941384
Pre-equilibration time 0
Time left out 100
Temperature (K) 298.15
Number of particles 30720
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPC:CHOL (32:28)
Lipids - L2 POPC:CHOL (32:28)
Files View on GitHub main
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 Link to simulation files
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Lower leaflet

Lipids


CHOL
  • Quality total: 0.0628
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: 0.3757
  • Quality headgroups: 0.6153
  • Quality tails: 0.2559
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1021/acs.jctc.3c00648 10.1021/acs.jctc.3c00648/10 FF 300 View
10.1021/acs.jctc.3c00648 10.1021/acs.jctc.3c00648/9 FF 300 View
10.1039/c2cp42738a 10.1039/c2cp42738a/5 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 : 0.1225
OP Quality of headgroups: 0.175
OP Quality of tails: 0.0884
FF Quality: 2.0517

Bilayer thickness : 4.9 nm
Area per lipid : 40.9 Å2