Trajectory 827

Order parameters quality = N/A

Computational methods Simulation metadata
System TMCL_BOG_TMA_NaCl_T303_21w/P
Author(s) Nesterenko Alexey
Date 23/10/2024
DOI 10.5281/zenodo.13981147
Publication N/A
Force field Charmm36
Simulation length (ps) 500020
Trajectory size 3591550616
Pre-equilibration time 500
Time left out 0
Temperature (K) 303.15
Number of particles 38388
Software gromacs
Ions TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4), TMA(160), CLA(4), SOD(4)
Water TIP3
Lipids - L1 TMCL:BOG (40:40)
Lipids - L2 TMCL:BOG (40:40)
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


BOG
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
TMCL
  • 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 BOG

Download JSON main

Group tail

Group glucose

Order Parameters TMCL

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 : 3.5 nm
Area per lipid : 78.6 Å2