Hi all, I am wondering how the x,y,z coordinates in the average structure are calculated by anneal.py. After 10 lowest energy structures were produced, I tried to average the coordinates on my own and my program produced different result other than the one reported by anneal.py. Simply I averaged the x,y,z coordinates of each atom from the 10 structures, and this is also stated in the Xplor manual.
However, 'fit RMSD' of CA for each structure derived from MY average coordinates is consistent with the reported values by anneal.py; of course the 'fit RMSD' derived from the reported average structure is NOT. So I am sure the program is right by all means; somehow it reports average structure coordinates in some other manner. So, I am wondering How exactly is the average structure is reported by anneal.py? Thanks a lot Xiaohu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20070614/d46562fe/attachment.html
