Published May 12, 2021 | Version v2
Software Open

Analysis of permeation events in molecular dynamics simulations with lipid bilayer membrane

  • 1. CNRS

Description

Analysis scripts which compute and plot the time evolution of the number of water permeation events from Molecular Dynamics trajectories of a lipid bilayer membrane with waterchannels embedded. Details about molecule ID, duration time, time coordinate and direction of translocation events are collected in CSV format. Reference and trajectory files are provided for testing.

Notes

Funding : ANR-18-CE06-0004-02, WATER-CHANNELS

Files

Files (1.6 GB)

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md5:37300ecf100981a0c73dc9cf727f152b
8.8 kB Download
md5:106759b4e147eacfefe7993c3007e98f
2.1 kB Download
md5:75765c51f9ab259cd5b27a42cac4e286
481 Bytes Download
md5:a9ef6f5dda650be06cbff372d5fa0160
3.8 MB Download
md5:10882e2a570cf5ea0ad40613a49a17ba
1.6 GB Download

Additional details

Related works

Compiles
Journal article: 10.1063/5.0044360 (DOI)
Journal article: 10.1021/jacs.0c11952 (DOI)