Open qasimpars opened 1 year ago
The snipped you posted extracts backbone torsions from trajectory files. This data can be passed into TICA through the corresponding API.
Hi,
I want to do TICA on the distances of backbone atoms not on backbone torsions. Is that possible? If yes, how can I do that?
Best,
Ah right. It is possible, you have to select the appropriate atoms and compute distances on them through a featurizer. Please see this tutorial.
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Hi,
I am trying to do TICA on backbone atoms but I couldn't find the commands for that. Could please tell me how I can do the TICA only on backbone atoms? Do the following commands do the TICA on backbone torsions?
Regards