Hi,
I'm currently try to dock a ligand into a dimeric structure using Rosettascripts. When I do normal docking everything goes okay but once I add filters it no longer functions, getting the warning [ WARNING ] Residue 477 of type CHA does not have atom with type H4. The run will continue then fail at the end. This is the name for the atom in the PDB itself so I'm unsure what exactly is happening. I've attached the xml I'm using below, any help would be greatly appreciated! (Unfortunately the pdb was too large to attach.)
| Attachment | Size |
|---|---|
 xml script | 2.58 KB |
Category:
Post Situation:
I resolved this issue by changing the postions to atomtypes found in the params file. However, this has unlocked a new issue where my filters end in failure in half of the runs. Additionally, I had to remove two filters for seemingly being uncompatible with metals. Is it not possible using the Atomic distance filter with a metal? Any help resolving these issues would be great.