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NCAA Rotamers for Cyclosporin

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NCAA Rotamers for Cyclosporin


I'm using cyclosporin to as a test case for understanding the design of macrocycles using Rosetta.  In the $ROSETTA3_DB/chemical/residue_type_sets/fa_standard/residue_types/cyclosporin directory there are parameters for two cyclosporin specific residues.  But when I try to use these residues in my input sequence (ALA LEU LEU VAL BMT LMA GLY LEU VAL LEU ALA), I'm getting this error when I run simple_cycpep_predict:

ERROR: Error!  Could not open rotamer library file ncaa_rotamer_libraries/cyclosporin/BMT_Nmethylated.rotlib for read.

I downloaded the from Rosetta NCAA Rotamer Libraries (277M) from, but there is no cyclosporin directory.  Is there somewhere else to get the rotamer file, or do I need to generate it myself?



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Mon, 2020-09-28 14:11