I am trying to run RFD3 from the docker image on runpods. My input is a pdb of a receptor with a peptide ligand. I want to do partial diffusion, with some parts of the peptide fixed and others diffused in, while keeping the receptor conformation fixed. My json file is as follows:
{
"receptor_binder": {
"dialect": 2,
"infer_ori_strategy": "hotspots",
"input": "/workspace/receptor_clean.pdb",
"contig": "B1-368,3,/0,A1,2,A4-6,1,A8-9,1,A11,10,A22,2,A25-26,6",
"select_hotspots": {
"B256": "OE1",
"B102": "CD1",
"B254": "NH1"
},
"partial_T": 2
}
}
Inference appears to run, but the output models are all identical to the starting pdb file.