Trajectory 839

Order parameters quality = N/A

Computational methods Simulation metadata
System IMMmodel_CHARMM_310K
Author(s) A.M.Nesterenko
Date 08/08/2025
DOI 10.5281/zenodo.16001915
Publication https://doi.org/10.5281/zenodo.15600823
Force field CHARMM36
Simulation length (ps) 1000020
Trajectory size 13665707252
Pre-equilibration time 1000
Time left out 0
Temperature (K) 310
Number of particles 73551
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 TLCL_0H:SAPC:POPE (20:45:35)
Lipids - L2 TLCL_0H:SAPC:POPE (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


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
TLCL_0H
  • 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 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 TLCL_0H

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

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 : 4.1 nm
Area per lipid : 78.5 Å2