Error while loading data

maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories

https://pycontact.github.io/

GNU General Public License v3.0

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Error while loading data #80

Open Maxim-93 opened 3 years ago

Maxim-93 commented 3 years ago

Hi there,

I'm having some issues loading trajectories into PyContact and keep receiving the following error message:

"Error while loading data: Probably you specified an atom selection with 0 atoms or invalid input files."

What's confusing about this, is that I've checked the files and atom selections by using MDAnalysis beforehand, so I know that the files and selections are fine...

Any idea what what else could be the issue/ how I might solve this?

Cheers!

maxscheurer commented 3 years ago

Hi,

what kind of topology/trajectory file are you trying to load? psf + dcd file? I should really fix this error message at some point, the "or" statement is not that helpful...

Maxim-93 commented 3 years ago

I’ve tried both gro and tpr files as the the topology, with corresponding .xtc file for trajectory