Hi, I’m new PyRosetta user. I’m trying to dock 2 protein by usig D100_Docking.py script. I started with relax these two protein and then combinded into the same file separated by TER line. I aim to generate 1000 decoy first, but ,after run the script, it’s always terminated by below error
ERROR: NAN occurred in H-bonding calculations!
ERROR:: Exit from: src/core/scoring/hbonds/hbonds_geom.cc line: 1187
The script can completely generate decoys, but I never reach to 1000 decoy because this error. For example, after I run the script and I got 45 decoys, the next decoy was terminated by this error.
It is a know problem. Right now we don’t have a fix for it but only a workaround: what you can do is just detect such situation (catch exception) and discard this decoy. Another approach would be to run protocol multiple times until you have 1k decoys.