Re: influence of pdb orientation on model-free optimization?

2008-02-07 Thread Edward d'Auvergne
Hi, Something strange is happening in your analysis. Unfortunately with the limited information in your post, I really cannot start to track it down. The fact that the local_tm and sphere runs are the same in both is a good sign. Do you have the number of iterations required for the

Re: influence of pdb orientation on model-free optimization?

2008-01-30 Thread Douglas Kojetin
Hi Edward, As a followup to this, I performed two relax runs using six datasets (r1, r2 and noe at two fields) with two identical structures, but one had been rotated/translated using the quadric_diffusion program provided by the Palmer lab. For one structure, a prolate tensor is chosen,

influence of pdb orientation on model-free optimization?

2008-01-10 Thread Douglas Kojetin
Hi All, I am working with five relaxation data sets (r1, r2 and noe at 400 MHz; r1 and r2 and 600 MHz), and therefore cannot use the full_analysis.py protocol. I have obtained estimates for tm, Dratio, theta and phi using Art Palmer's quadric_diffusion program. I modified the

Re: influence of pdb orientation on model-free optimization?

2008-01-10 Thread Edward d'Auvergne
Hi, If you have 5 relaxation data sets, you can use the full_analysis.py script but you will need to remove model tm8. This is the only model with 6 parameters and doing the analysis without it might just work (the other tm0 to tm9 models may compensate adequately). I've looked at the script

Re: influence of pdb orientation on model-free optimization?

2008-01-10 Thread Douglas Kojetin
Hi Edward, Thanks for the response. So, with 5 relaxation data sets, only tm8 should be removed -- no need to remove m8 as well? Also, if only 4 relaxation data sets were available, could {tm6-8 and m8} be removed to use the full_analysis.py protocol? Thanks, Doug On Jan 10, 2008, at

Re: influence of pdb orientation on model-free optimization?

2008-01-10 Thread Edward d'Auvergne
Yes, with 4 data sets you could remove tm6 to tm8. You would also need to remove m8. But in this situation, you will be significantly biasing the initial position (the starting universe will be further away from that of the universal solution). I don't know how well this new protocol will