Trajectory 299

Order parameters quality = 0.1104

Computational methods Simulation metadata
System 64CHOL_64POPC_10314SOL_298K_Berger
Author(s) Ollila O. H. Samuli; Ferreira Tiago; Topgaard Daniel
Date 13/01/2022
DOI 10.5281/zenodo.4643862
Publication 10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878
Force field Berger and Modified Höltje model for cholesterol
Simulation length (ps) 50010
Trajectory size 4336587144
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 36126
Software gromacs
Ions N/A
Water SOL
Lipids - L1 POPC:CHOL (32:32)
Lipids - L2 POPC:CHOL (32:32)
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Lower leaflet

Lipids


CHOL
  • Quality total: 0.2842
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • Quality total: 0.1575
  • Quality headgroups: 0.0667
  • Quality tails: 0.20285
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
10.1039/c2cp42738a 10.1039/c2cp42738a/5 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 : 0.1104
OP Quality of headgroups: 0.0167
OP Quality of tails: 0.1218
FF Quality: 1.2858

Bilayer thickness : 4.8 nm
Area per lipid : 40.6 Å2