URL: <http://gna.org/bugs/?11823> Summary: non-reproducible data with reduced spectral density mapping Project: relax Submitted by: bdanchec Submitted on: Friday 06/13/2008 at 15:32 Category: None Severity: 4 - Important Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 1.2.13 Operating System: Microsoft Windows _______________________________________________________ Details: Hi- I am having a rather odd problem with Relax. I used Relax last year to calculate the spectral densities J(o), J(wN) and J(wH) for two proteins. This year I wanted to use Relax to calculate the same dataset for a slightly modified version of one of the proteins. I expected that the results would be the same for all residues except for the three residues in which the data changed (it's a 118 residue protein). Unfortunately I had to reinstall the hard drive on my computer recently, and thus also Relax and all the other programs. When I got everything up and running and calculated the spectral densities, they were way off from what I expected for all residues. For example, I originally got J(0) values between 0.01 - 0.07 ns/rad, but now I am getting J(0) values between 0.28 - 1.2 ns/rad. To see if it was something wrong in one of my input files, I recalculated the spectral densities I calculated last year, using the same exact input files and everything as I did last year, but those results now matched this new data (J(0) values between 0.28 - 1.2ns/rad). The two datasets I ran today are the same except for those three residues I changed, but the results are different from the original results I obtained last year. Any thoughts on what is different when I run these? I'm completely baffled.... any suggestions would be great! _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?11823> _______________________________________________ Message sent via/by Gna! http://gna.org/