Trajectory 618

Order parameters quality = N/A

Computational methods Simulation metadata
System 250POPC_50POPS_11174SOL_50SOD_189CAL_378CLA_320K
Author(s) Nencini, Ricky
Date 01/10/2021
DOI 10.5281/zenodo.3371327
Publication N/A
Force field CHARMM36 with NBFIX for calcium ions
Simulation length (ps) 436600
Trajectory size 1208113740
Pre-equilibration time 0
Time left out 137
Temperature (K) 320
Number of particles 73989
Software gromacs
Ions CLA(378), CAL(189), SOD(50)
Water TIP3
Lipids - L1 POPS:POPC (25:125)
Lipids - L2 POPS:POPC (25:125)
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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 : 62.8 Å2