Trajectory 425

Order parameters quality = 0.4262

Computational methods Simulation metadata
System 128POPS_4480SOL_128SOD_298K_GROMOS-CKP_v1
Author(s) Thomas Piggot
Date 20/01/2022
DOI 10.5281/zenodo.1129435
Publication N/A
Force field GROMOS-CKP, GROMOS NH3 charges and PME
Simulation length (ps) 100050
Trajectory size 153468580
Pre-equilibration time 400
Time left out 0
Temperature (K) 298
Number of particles 20608
Software gromacs
Ions SOD(128)
Water SOL
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.4262
  • Quality headgroups: 0.1525
  • Quality tails: 0.56305
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Related experiments:

Article DOI Internal ID Type Temperature Actions
10.1039/C4SM00066H 10.1039/C4SM00066H/1 FF 298 View
10.1039/C4SM00066H 10.1039/C4SM00066H/2 FF 298 View
10.1039/C4SM00066H 10.1039/C4SM00066H/3 FF 298 View
10.1021/acs.jctc.9b00824 10.1021/acs.jctc.9b00824/1 OP 298 View
10.1021/acs.jpcb.9b06091 10.1021/acs.jpcb.9b06091/1 OP 298 View

Order Parameters POPS

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 : 0.4262
OP Quality of headgroups: 0.1525
OP Quality of tails: 0.5631
FF Quality: 0.8

Bilayer thickness : 4.2 nm
Area per lipid : 63.5 Å2