The scripts and input files that accompany this demo can be found in the demos/public directory of the Rosetta weekly releases.

KEYWORDS: SCRIPTING_INTERFACES DESIGN ENZYMES

The necessary files to run this demo is provided for you in the inputs directory. You need to make sure you change the files to your case.

To run the test:

($ROSETTA3= path-to-Rosetta/main/source)

$> $ROSETTA3/bin/rosetta_scripts.default.linuxgccrelease @enzflags -parser:protocol scripts/enzdes.xml -s inputs/enzdes_test.pdb

An example out put is provided for you in the example_output directory. Please note that for a real run, you need to increase the cycles in each design module. The current demo is designed for fast performance. Also, please refer to ligand tutorial, constraint tutorial and the enzyme design documentation.