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 _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
