Hello Santhos-- > > My concern is this : > > The force on the conformation whose weight is 0.1 is too low to drive it to > the minimum. The possible solution is that increase the force constant by > using rdc.setScale or something similar but that would mean the conformation > with weight 0.9 would have a large force and am not sure if that would not > cause any problems. The multiplication of the weight factor might cause > problems in setting the right force constant.
The prefactors for each ensemble contribution is what it is, and changing that in the gradient calculation will only cause a worse minimum to be obtained (because the gradient would be incorrect). > > While what is being done is mathematically correct, in my > experiments the protocol did not work well. We took 2 distinct > conformations of a protein and assigned them weights of 0.8, 0.2 > while generating the artificial RDC's and NOEs from those. When > starting with the global minimum [the original 2 conformations with > weights of 0.8, 0.2], the second member moved away from the global > minimum. [I hope I was clear in my explanation, please ask if > something is not clear]. > ok. That means that something is wrong or not accounted for. I'm happy to help if I know more details. You might upload a complete example which shows the poor behavior here (after logging in): http://nmr.cit.nih.gov/xplor-nih/download.cgi best regards-- Charles _______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
