Trajectory 842

Order parameters quality = 0.097

Computational methods Simulation metadata
System POPS_prosECCo
Author(s) Nencini, Ricky
Date 23/09/2025
DOI 10.5281/zenodo.10467181
Publication https://doi.org/10.1021/acs.jctc.4c00743
Force field PROSECCO
Simulation length (ps) 500100
Trajectory size 653757492
Pre-equilibration time 0
Time left out 0
Temperature (K) 298
Number of particles 35712
Software gromacs
Ions SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144), SOD(144)
Water SOL
Lipids - L1 POPS (72)
Lipids - L2 POPS (72)
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Upper leaflet
Lower leaflet

Lipids


POPS
  • Quality total: 0.097
  • Quality headgroups: 0.2491
  • Quality tails: 0.021
Download Mapping File main

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 : 0.097
OP Quality of headgroups: 0.2491
OP Quality of tails: 0.021
FF Quality: 0.2835

Bilayer thickness : 4.9 nm
Area per lipid : 54.2 Å2