[sharp-discuss] hang when using sphcluster?

[Francis E Reyes]

Hi Sharpers

I've got a reasonable complete MIRAS heavy atom model (gives traceable  
phases, ~5A) that contain a heavy atom cluster as one of the MIRAS  
compounds. Up to now, out of four heavy atom clusters, the first one  
has had the SPHCLUSTER definition. However, when I try to add the  
sphcluster definition  (just to see if the PP for this cluster  
increases, it currently drops below 1 at about 8A) to all my G-sites  
for that compound (4 in total) and refine everything (with or without  
external phase information) I get a hang in SHARP. I've had a job  
running at 100% for a day now.

No clue from LIST.html or any of the files in that directory on what's  
going on? Wait longer?


Any advice welcome!

F



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Francis E. Reyes M.Sc.
215 UCB
University of Colorado at Boulder