Trajectory 185

Order parameters quality = N/A

Computational methods Simulation metadata
System 120DMPC_8DMTAP_89SOD_97CLA_4921SOL_323K
Author(s) Miettinen, Markus S.; Gurtovenko, Andrey A.
Date 21/06/2022
DOI 10.5281/zenodo.53222
Publication 10.1021/jp810233q; ISBN 978-952-60-3194-1
Force field Berger with DMTAP modification by Gurtovenko et al.
Simulation length (ps) 230010
Trajectory size 1753961284
Pre-equilibration time 12
Time left out 0
Temperature (K) 323
Number of particles 20781
Software gromacs
Ions SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97), SOD(89), CLA(97)
Water SOL
Lipids - L1 DMPC:DMTAP (60:4)
Lipids - L2 DMPC:DMTAP (60:4)
Files View on GitHub main
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 Link to simulation files
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Upper leaflet
Lower leaflet

Lipids


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

Download JSON main

Group sn-1

Group sn-2

Group headgroup

Group glycerol backbone

Order Parameters DMTAP

Download JSON main

Group sn-1

Group sn-2

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 : 4.1 nm
Area per lipid : 58.5 Å2