Published August 23, 2018 | Version v1

Berger DOPC/DOPE (50:50 ratio) MD simulation (300 K - 300ns - 1 bar)

  • 1. Laboratoire LitCh, Université de Poitiers (France)
  • 2. Laboratoire des Biomolécules, CNRS, Sorbonne Université, ENS

Description

Berger DOPC/DOPE (50:50 ratio) bilayer simulation (300 K, with 128 DOPC and 128 DOPE lipids fully hydrated with 43 water molecules per lipid). The trajectory contains the whole simulation from 0 to 300 ns skipped every 100 ps and centered on the P atoms. No ions were added as there is no global net charge in the system. This bilayer was used to calculate the order parameter and the area per lipid for the NMRlipids IV project (on the time window 100-300 ns).
It should be noted that for this specific simulation, using PE lipids, the Berger forcefield was modified to add a repulsive potential onto the ethanolamine hydrogens.

 

Files

Files (555.6 MB)

Name Size
md5:7d3c2fdee598c01101853f1d2cbd2a7d
16.3 kB Download
md5:e3258594ac7076fd116bb839234bbd38
16.1 kB Download
md5:a6c0a8baa3f368d5e8b4478aa50113ef
34.4 kB Download
md5:f3dfeba9fdaf76fdb9dd7a40bdbd9053
2.0 kB Download
md5:d1c514187956b91db97a472c3b2ed5ef
1.5 MB Download
md5:47e43fc966048f392e6ab58262fdc23c
29.9 MB Download
md5:d4670cd5396110848b308d1b587715ed
522.0 MB Download
md5:aa2dcdac3f196c9a12fbade31649bf44
2.1 MB Download