[phenixbb] tools to obtain ADP?
pafonine at lbl.gov
Wed Apr 6 11:15:23 PDT 2011
> Is there a convenient tool to obtain ADP for each chain or ligand or a
> selective group?
> phenix.model_vs_data only gives an averaged ADP for everything and it
> takes really long. Thanks.
phenix.pdbtools model.pdb --show-adp-statistics
will show you more detailed (in some sense) ADP statistics. However, it
will not distinguish chains, etc.
If you want this statistics available per selected atoms (like chains),
then it will take two steps:
1) Make a PDB file with atoms in question:
phenix.pdbtools model.pdb keep="chain A and resseq 1:100"
2) Compute B-factor statistics for the new file obtained at step "1":
phenix.pdbtools model_new.pdb --show-adp-statistics
I will add more functionality to phenix.pdbtools so in future it will do
it all in one go.
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