Trajectory 840

Order parameters quality = N/A

Computational methods Simulation metadata
System IMM_TLCL_divided_PA_PG_310K
Author(s) Alexey Nesterenko
Date 19/08/2025
DOI 10.5281/zenodo.16813252
Publication https://doi.org/10.5281/zenodo.15600824
Force field CHARMM36
Simulation length (ps) 1000020
Trajectory size 13708297524
Pre-equilibration time 100
Time left out 0
Temperature (K) 310
Number of particles 73866
Software gromacs
Ions POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37), POT(117), CLA(37)
Water TIP3
Lipids - L1 DLIPG:DLIPA:SAPC:POPE (20:20:45:35)
Lipids - L2 DLIPG:DLIPA:SAPC:POPE (20:20:45:35)
Files View on GitHub main
 Download PDB File
 Link to simulation files
Hover over a component to view composition data.
Upper leaflet
Lower leaflet

Lipids


DLIPA
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPE
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
SAPC
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
DLIPG
  • 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 DLIPA

Download JSON main

Group sn-1

Group sn-2

Group glycerol backbone

Order Parameters POPE

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters SAPC

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters DLIPG

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

Bilayer thickness : 4 nm
Area per lipid : 66.2 Å2