Trajectory 266

Order parameters quality = N/A

Computational methods Simulation metadata
System 512POPC_128CER_32000SOL_86SOD_86CLA_310K
Author(s) Hector Martinez-Seara
Date 01/11/2021
DOI 10.5281/zenodo.3248612
Publication 10.1021/acscentsci.7b00582
Force field CHARMM36
Simulation length (ps) 3011900
Trajectory size 20081104160
Pre-equilibration time 0
Time left out 0
Temperature (K) 310
Number of particles 178220
Software gromacs
Ions SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86), SOD(86), CLA(86)
Water SOL
Lipids - L1 POPC:CER (256:64)
Lipids - L2 POPC:CER (256:64)
Files View on GitHub main
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 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


CER
  • Quality total: N/A
  • Quality headgroups: N/A
  • Quality tails: N/A
Download Mapping File main
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 CER

Download JSON main

Group sn-1

Group sn-2

Group backbone

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 : 4.4 nm
Area per lipid : 58.1 Å2