I am following the protocol
https://www.rosettacommons.org/docs/latest/cartesian-ddG
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 …
etc.
Instead of COMPLEX, I was expecting to see lines beginning with
BEFORE_JUMP: RoundX:
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
total 1
1
S 1 A
.
