Trajectory 425

Order parameters quality = 0.3796

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), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128), SOD(128)
Water SOL
Lipids - L1 POPS (64)
Lipids - L2 POPS (64)
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Lower leaflet

Lipids


POPS
  • Quality total: 0.3796
  • Quality headgroups: 0.1525
  • Quality tails: 0.49305
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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 : 0.3796
OP Quality of headgroups: 0.1525
OP Quality of tails: 0.4931
FF Quality: 0.7628

Bilayer thickness : 4.2 nm
Area per lipid : 63.5 Å2