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maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories
https://pycontact.github.io/
GNU General Public License v3.0
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Tracking the distance change between contact residues of a heterodimer #62

Closed jrhaulung closed 4 years ago

jrhaulung commented 6 years ago

Hi: Is there a way to track the distance change between contact residues using Pycontact? Thanks!

regards,

Jrhau

maxscheurer commented 6 years ago

Hi,

not directly, I guess. You can just determine whether some residues are in contact by the PyContact timeline/contact score.

However, you could use PyContact to determine the important contact residues and then write a Python script using MDAnalysis that calculates the acutal change in distance over a trajectory.