I am following the protocol
to predict the ddG of a monomer after a point mutation. I am using Rosetta 3.10.
The output file, mutfile.ddg, looks like this:
COMPLEX: Round1: WT ...
COMPLEX: Round2: WT ...
COMPLEX: Round1: MUT_1ALA ...
Instead of COMPLEX, I was expecting to see lines beginning with
as in the documentation for a monomer. Is there something I am doing wrong that the program is computing an interface ddg instead of a monomer stability ddg?
Here is the command I am running
cartesian_ddg.static.linuxgccrelease \ -database $ROSETTADB \ -s structure.pdb \ -ddg:mut_file $MUTFILE \ -ddg:iterations 3 \ -ddg::cartesian \ -ddg::dump_pdbs true \ -bbnbr 1 \ -fa_max_dis 9.0 \ -beta_cart
and the mutfile
S 1 A