Trajectory 112

Order parameters quality = N/A

Computational methods Simulation metadata
System 32DMPC_96DMTAP_10SOD_106CLA_5476SOL_323K
Author(s) Miettinen, Markus S.; Gurtovenko, Andrey A.
Date 21/06/2022
DOI 10.5281/zenodo.51760
Publication 10.1021/jp810233q; ISBN 978-952-60-3194-1
Force field Berger with DMTAP modification by Gurtovenko et al.
Simulation length (ps) 110010
Trajectory size 871796700
Pre-equilibration time 11
Time left out 0
Temperature (K) 323
Number of particles 21760
Software gromacs
Ions SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106), SOD(10), CLA(106)
Water SOL
Lipids - L1 DMPC:DMTAP (16:48)
Lipids - L2 DMPC:DMTAP (16:48)
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 : 3.5 nm
Area per lipid : 61.3 Å2