Trajectory 437

Order parameters quality = N/A

Computational methods Simulation metadata
System 250POPC_50POPS_53CAL_56CLA_298K_73529Atoms
Author(s) Jesper J. Madsen
Date 01/10/2021
DOI 10.5281/zenodo.2542176
Publication N/A
Force field CHARMM36
Simulation length (ps) 200100
Trajectory size 548902276
Pre-equilibration time 0
Time left out 20
Temperature (K) 298
Number of particles 73529
Software gromacs
Ions CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56), CAL(53), CLA(56)
Water TIP3
Lipids - L1 POPS:POPC (25:125)
Lipids - L2 POPS:POPC (25:125)
Files View on GitHub main
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 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 : 62 Å2