Missing 'Non-virtual heavy atom' when working with ncAAs

[nathankvphan]

Hi all! I'm working gnarly ncAA right now with a ton of chi angles. I was wondering if anyone has ever ran into this issue when relaxing:

I'm using a pdb rotamer file, since rotlib would be capped out at 4 chi angles. I've attached my sdf, params, and pdb file below
Thanks for any help!

CET copy.sdf.txt
CET_rotamer copy.pdb.txt
CET.params.txt

[roccomoretti]

This message is coming from the PDB_ROTAMERS conformer file loading code. Basically what it's saying is that your params file is defining an atom (CLC1) which does not exist in your rotamers file. As Rosetta isn't able to figure out where that atom should go, it can't properly build the rotamer. (The 'non-virtual heavy atom' is simply reflecting the fact that there's limited ability to build hydrogen atoms and "virtual atoms" if their coordinates are missing.)

Looking at your rotamer file, it looks like the issue is that the CLC1 atom is being represented in the rotamer file as CLC instead. -- To fix the issue, you'll need to determine how you want to represent that atom. (e.g. what's the atom naming convention in the input PDBs). If it's CLC1, you can edit the rotamer file to change all the CLCs (including the leading space) to CLC1. If you want the atom name to be CLC, then edit the params file to change CLC1 to CLC (with a leading space).

[nathankvphan]

Thank you so much, Rocco! I was able to fix another ncAA I've been having issues with too!