I have a silent file of 20,000 structures with associated rms for each one. The typical cluster application in Rosetta is not very useful as it clusters them based on energy score.
1. Simply, I want to sort the structures based on the value of rms from the lowest (best) to the highest (worst), how to do so?
2. Is there any way to calculate the average of the rms of all decoys?
Thank you for your time and effort,
you can use the score file or you can grep SCORE to get the scores and rmsd values of the decoys from the silent file.
$grep SCORE x.silent
Then sort as you want and calculate average rmsd.
I think I know now. :)
grep SCORE path/to/silent/file | sort -n -k2 > path/to/txt/file