Trajectory 859

Order parameters quality = N/A

Computational methods Simulation metadata
System POPC, 44 w/l, 300 K, 0.1 M CaCl2
Author(s) Kurki, Milla
Date 01/01/2026
DOI 10.5281/zenodo.6341420
Publication 10.1021/acs.jcim.2c00395
Force field CHARMM36
Simulation length (ps) 100010
Trajectory size 1968424372
Pre-equilibration time 900
Time left out 0
Temperature (K) 300
Number of particles 53488
Software gromacs
Ions CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32), CAL(16), CLA(32)
Water TIP3
Lipids - L1 POPC (100)
Lipids - L2 POPC (100)
Files View on GitHub main
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Lower leaflet

Lipids


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 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 : 4.3 nm
Area per lipid : 63.8 Å2