cns_solve < heavy_search.inp > heavy_search.out [8.5 minutes]The beginning of the output file heavy_search.summary should be looked at to check the input parameters. The 100 heavy-atom configurations found are stored in the files heavy_search_*.sdb. A list of trial numbers and correlation coefficients can be found in the file heavy_search.list. Often it is useful to plot the list:
In many cases there are only a few outstanding correlation coefficients, and the highest one normally corresponds to the correct heavy-atom configuration. In this example the highest correlation coefficient is seen for the first 3 trials.
On Unix computers, the list file can easily be sorted.
sort +1n -r heavy_search.listThe beginning of the output shows that heavy_search_1.sdb is one of the correct configurations.
+1 0.5589 +2 0.5589 +3 0.5589 51 0.4353 8 0.4353 68 0.4352 47 0.4230 16 0.4130 ...To aid the interpretation of the distribution of the correlation coefficients, trials with a correlation coefficients greater than 1.5 sigma of all trials are flagged with a plus sign.
The best configuration corresponding, heavy_search.sdb, can be used in the predict_patterson.inp task file for visual comparison of the observed and calculated Patterson maps (see previous tutorial), and in the ir_phase.inp task file for refinement of the heavy-atom parameters and computation of experimental phases (see following tutorials).