Trajectory 411

Order parameters quality = N/A

Computational methods Simulation metadata
System 60POPC_12POPS_3483SOL_12SOD_39CAL_78CLA_298K
Author(s) Melcr, Josef
Date 14/01/2022
DOI 10.5281/zenodo.1487761
Publication N/A
Force field Lipid17 and Dang ions
Simulation length (ps) 950020
Trajectory size 3499682548
Pre-equilibration time 50
Time left out 0
Temperature (K) 298
Number of particles 20142
Software gromacs
Ions SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78), SOD(12), CAL(39), CLA(78)
Water SOL
Lipids - L1 POPC:POPS (30:6)
Lipids - L2 POPC:POPS (30:6)
Files View on GitHub main
 Download PDB File
 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


POPS
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
POPC
  • 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 POPS

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters POPC

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 : 4.4 nm
Area per lipid : 59.1 Å2