I've recently been asked to try to use RosettaScripts for some enzyme design. In this particular case I am trying to use the HBNet mover to predict hydrogen bond network mutations. I have created scripts with just the HBNet mover and also calling the Multiple Pose mover afterwards. However, I am having the same issue. I don't know how to score the resulting binary silent file.
I am trying to select the top 5 results and extract their PDBs.
Some common errors include:
Number of atoms in pose and silent file disagree! Attempting to continue ...
core.io.silent: [ WARNING ] (in residue ZN at 122 natoms_pose=5atm_seqpos 122 natoms_struct=0)
core.io.silent: [ WARNING ] Likely explanations:
core.io.silent: [ WARNING ] 1. You are trying to extract, with residue type set A, a silent file created with residue type set B.
core.io.silent: [ WARNING ] 2. The database has been updated since your silent file was made, meaning the definition of this RT has drifted.
core.io.silent: [ WARNING ] 3. You have passed an argument to -database that indicates a database out of sync with your chosen executable.
As well as:
ERROR: Illegal attempt to score with non-identical atom set between pose and etable
pose atom_type_set: 'centroid'
etable atom_type_set: 'fa_standard'
When looking around the forums to see others' problems a lot mentioned that this could be due to centroid/full atom representation conflicts. However, I have not been able to resolve this conflict using the suggestions from those posts.
Please help me