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What to do next after you've run SOLVE

After you have run SOLVE you should first:

If SOLVE successfully solved your structure you might: If SOLVE got most of the heavy atom solution you can: and if SOLVE was not able to find a good solution you should: ANALYZE_SOLVE: Analyzing a known solution with SOLVE
ADDSOLVE: Getting more heavy atom sites if you have a partial solution.

You can use ANALYZE_SOLVE or ADDSOLVE to input some sites you have obtained already.  Here is the easiest way to do it:

There is another way to do the same thing that is more complicated, but does not require re-running scaling and analysis. If you have already run SOLVE, you can also use SOLVE to analyze a MAD or MIR solution that you have already obtained. Start with your solve_mad.script file or solve_mir.script file that was written out during automated SOLVE operation by the routine ANALYZE_MAD or ANALYZE_MIR and: The program will read in these heavy atom parameters and will refine them. It will do a phasing calculation and will analyze the derivatives relative to the pattersons and with cross-difference Fouriers. This analysis is the same as you would get at the end of SOLVE ordinarily. (SOLVE will also write out the files "phases-hl.export; .drg; .script as it does when running originally. Be sure you move your original ones out of the way or use the keywords "EXPORTFILE", "PHASEFILE", and "NEWSCRIPTFILE" to define new filenames for these output files so SOLVE does not overwrite them.)

SOLVE can be used to generate additional sites if you have a partial heavy atom solution. You do this in exactly the same way as described above for ANALYZE_SOLVE except you substitute ADDSOLVE for ANALYZE_SOLVE. Then run SOLVE. It will read in your solution and generate other solutions that are based on it and then it will analyze them for you and write out the best ones. This is a good thing to do once SOLVE has found a good, but not complete solution for you. You may need to increase the number of sites allowed in a solution (NSOLSITE) to allow more sites to be found. You may also want to reduce the value of "ACCEPTANCE" so as to include weak sites.

If you use ADDSOLVE, then you might also wish to specify the keyword "CHECKSOLVE". If you do this, then the analysis routine will compare each solution you obtain to the one you input at the beginning. This way you can see how things are going.


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