Hi Charles, Unfortunately, the problem is still there. The difference is, before the program will stuck after completing the first structure, now it will go to the second one.
On Tue, Feb 14, 2017 at 1:59 PM, Charles Schwieters <[email protected]> wrote: > > Hello Qinhong-- > > > > > Below is. They are actually the same as the one in gb1_rdc. Even after > deleting > > the two lines in red color, I still met the same problem. On the other > hand, the > > gb1_rdc wrefine.py works well in its own directory. It just not work in > my > > protein. > > > > The problem occurs only when the number of structures calculated is > larger than the number of Xplor-NIH processes (set using -smp, or in a > queuing environment). I have a fix for this on the updates page- both > the (newly) updated version of waterRefineTools.py and the updated > simulationTools.py are required. Please let me know if you continue to > have problems. > > best regards-- > Charles > -- Qinhong Yu Ames' Lab Department of Chemistry UC Davis
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