Trajectory 120

Order parameters quality = N/A

Computational methods Simulation metadata
System 64DMPC_64DMTAP_48SOD_112CLA_5240SOL_323K
Author(s) Miettinen, Markus S.; Gurtovenko, Andrey A.
Date 10/06/2022
DOI 10.5281/zenodo.53151
Publication 10.1021/jp810233q; ISBN 978-952-60-3194-1
Force field Berger with DMTAP modification by Gurtovenko et al.
Simulation length (ps) 179010
Trajectory size 1392133804
Pre-equilibration time 21
Time left out 0
Temperature (K) 323
Number of particles 21320
Software gromacs
Ions SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112), SOD(48), CLA(112)
Water SOL
Lipids - L1 DMPC:DMTAP (32:32)
Lipids - L2 DMPC:DMTAP (32:32)
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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 : 3.8 nm
Area per lipid : 56.9 Å2