Enzyme design constraint converter tool
Convert your Rosetta enzyme design style constraints to regular Rosetta constraints using these scripts.
Input files
To use these scripts, you need:
- PDB file containing enzyme design header, protein coordinaties, and ligand coordinates
- params file, conformer file for ligand (if necessary)
- enzyme design constraint file
Run the example
Change into example_run
, edit sub.sh
to point to your local copy of Rosetta, and run bash sub.sh
. The output constraint file is called example_output.cst
.
Instructions for use
First, make a new directory to keep your files in. Copy the example files in and edit the provided example_flags
text file to use your input files instead of the example.
Next, edit sub.sh
to point to your local copy of Rosetta and your flags file.
Run the tool with
bash sub.sh
and your output files will appear in your working directory. The output constraint file is called example_output.cst
by default, but you can edit this in protocol.xml
.