On 11/03/14 07:14, Michael Engel wrote:
I can't reproduce the results I get by using find waters from within coot when running findwaters on the command line on the same pdb/mtz. I have double checked all the command line switches are the same and compared the output in the log files. Nothing obviously different but I am getting nearly 3x as many waters when running findwaters externally compared to starting it from the GUI, so as if the sigma was on a different scale.
So, do the first 1/3 of the waters from findwaters match those from the GUI? Does coot and findwaters report the same "density cut-off"?
And the other 2/3 are in smaller map peaks?
Although the water to protein distance limits are reported to be same, I couldn't find the command line switch to change them from their default values.
Right you are. There isn't an option to change this. I'll add it. Cheers, Paul.
