Trajectory 782

Order parameters quality = N/A

Computational methods Simulation metadata
System Gram-positive bilayer membrane (60% PG, 35% lysyl-PG, 5% CL)
Author(s) Jesper Madsen
Date 09/10/2023
DOI 10.5281/zenodo.8415046
Publication N/A
Force field CHARMM36
Simulation length (ps) 500000.0014907
Trajectory size 2554960276
Pre-equilibration time 0
Time left out 100
Temperature (K) 303
Number of particles 42576
Software openMM
Ions POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16), POT(64), CLA(16)
Water TIP3
Lipids - L1 POPG:DPPGK:TOCL (48:28:4)
Lipids - L2 POPG:DPPGK:TOCL (48:28:4)
Files View on GitHub main
 Download PDB File
 Link to simulation files
Hover over a component to view composition data.
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Lower leaflet

Lipids


TOCL
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
DPPGK
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPG
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main

Related experiments:

Article DOI Internal ID Type Temperature Actions

Order Parameters TOCL

Download JSON main

Group sn-1 1

Group sn-1 2

Group sn-2 1

Group sn-2 2

Group headgroup

Group glycerol backbone 1

Group glycerol backbone 2

Order Parameters DPPGK

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters POPG

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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 : N/A
OP Quality of headgroups: N/A
OP Quality of tails: N/A
FF Quality: N/A

Bilayer thickness : 4.5 nm
Area per lipid : 65 Å2