The scripts and input files that accompany this demo can be found in the
demos/public directory of the Rosetta weekly releases.
KEYWORDS: UTILITIES GENERAL
This demo contains the input files and command lines necessary to refit the reference energies for the Talaris2013 score function using optE's sequence- profile-recovery procedure.
The demo should be run from within the run/ directory, using the launch_optE.scr script. The demo is set up to run on 27 processors, but can be run on fewer processors. If the demo is running too slowly, comment out the -ex1 and -ex2 flags from the optE_seqprof.flags file. There are several things about the launch_optE.scr script that will have to be edited.
1) the path to the executable, in launch_optE.scr 2) the mpi launch command, in launch_optE.scr, and 3) the path to the rosetta database, in score.flags
After optE has finished running, use the python script, find_best_weight_set.py, in the scripts/ directory, to determine which of the iterations was optimal.
$> $ROSETTA3/bin/optE_parallel.default.linuxgccrelease @optE_seqprof.flags.short