Trajectory 543

Order parameters quality = 0.2111

Computational methods Simulation metadata
System 1024POPC_896CHOL_96000SOL_298K
Author(s) Javanainen, Matti
Date 11/03/2022
DOI 10.5281/zenodo.5767451
Publication N/A
Force field CHARMM36
Simulation length (ps) 1001000
Trajectory size 1852317592
Pre-equilibration time 0
Time left out 200
Temperature (K) 298.15
Number of particles 491520
Software gromacs
Ions N/A
Water TIP3
Lipids - L1 POPC:CHOL (512:448)
Lipids - L2 POPC:CHOL (512:448)
Files View on GitHub main
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 Link to simulation files
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Lower leaflet

Lipids


CHOL
  • Quality total: 0.3331
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: 0.4506
  • Quality headgroups: 0.6561
  • Quality tails: 0.3478
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 : 0.2111
OP Quality of headgroups: 0.1866
OP Quality of tails: 0.1818
FF Quality: 2.2517

Bilayer thickness : 4.8 nm
Area per lipid : 42.1 Å2