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julie-forman-kay-lab / IDPConformerGenerator

Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
https://idpconformergenerator.readthedocs.io/
Apache License 2.0
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Error when calculating torsion angles #274

Closed vafol closed 2 months ago

vafol commented 2 months ago

Hello,

I am using IDPConformerGenerator through NMRbox, and I come across an issue when attempting to calculate torsion angles using idpconfgen torsions sscalc_splitted.tar -sc sscalc.json -o idpconfgen_database.json -n. I receive this message at the bottom of the rpr_on_crash file "idpconfgen.core.exceptions.IDPConfGenException: Chain is broken. Found distance above 2.1A for consecutive atoms." I am having trouble determining what is causing the issue. Could I please get help with this?