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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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Update selections every frame #1

Closed maxscheurer closed 7 years ago

maxscheurer commented 8 years ago

At the moment, the atom selections from MDAnalysis are only set once. However, for special selections as "around", this might change during the trajectory. One needs to update the atomselections every frame to get the right contacts or surface areas. (btw @Astroprog , I'm testing the Issue tab on github!)

ghost commented 7 years ago

closed issue, selections are being updated

maxscheurer commented 7 years ago

Only update selection every frame, if "around" selection command is in selection text, so that the selection is much faster if it does not need to be updated. Sorry for reopening though...