Hello Philippe-- > > I updated xplor-nih to version 3.3 (needed after update of my > MACBook Pro in OSX 10.15.7) When running a python script for water > refinement that worked well with xplor-nih 2.46, I encounter an > error (below) on the same data previouly used in input and with that > same script (very similar to the wrefine.py of the distribution) > Thank in advance for any suggestion. > > SELRPN> (not (resn TIP3 or PSEUDO or name H*)) around 4.000000) > or ((segid W000 and name oh2) and > SELRPN> (segid wat# and not name H*) around 2.400000) or ((segid > W000 and name oh2) and > SELRPN> not (not (resn TIP3 or PSEUDO or name H*)) around > 8.000000))) end > X-PLOR>end > Error calculating structure 0: Segid count too large
This error would occur for a very large or extended structure, and would have been the same for Xplor-NIH 2.46. If I have the math right, I think this would occur if there's an end-to-end distance of greater than about 600 Angstroms in one or more of the x- y- or z- dimensions. Do you really have a system of this size? If so, I can find a workaround. Otherwise, perhaps there is some other problem. Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
