Trajectory 257

Order parameters quality = N/A

Computational methods Simulation metadata
System 128POPC_6400SOL_114CaCl2_303K
Author(s) Kav, Batuhan
Date 10/07/2022
DOI 10.5281/zenodo.5507316
Publication N/A
Force field Charmm-Drude polarizable; system has been equilibriated using Charmm36
Simulation length (ps) 4000.0001313982
Trajectory size 2761088356
Pre-equilibration time 100
Time left out 0
Temperature (K) 303
Number of particles 57516
Software openMM
Ions CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228), CAL(114), CLA(228)
Water SWM4
Lipids - L1 POPC (64)
Lipids - L2 POPC (64)
Files View on GitHub main
 Download PDB File
 Link to simulation files
Hover over a component to view composition data.
Upper leaflet
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 nm
Area per lipid : 67.1 Å2