Hello Santhos-- > > I was able to set up weights during refinement but I have a doubt on how they > are implemented in the program. > > Suppose I have a 2 member ensemble and their weights are assigned as > [0.9,0.1]. Now while computing the weighted averages of NOE's and RDC's the > individual members contribution is taken care. > > But if you used the exact formulation for the force on atoms i.e : > E_experimental = K_experimental*(ExperimentalData - CalculatedData)**2. > Where calculatedData = w1 *A1 + w2 *A2. Where w1, w2 are the weights of > individual members and A1 and A2 are the computed values. > > The first derivative of that [force] would have a component of w1 or w2 in > the equation. So the conformation with 0.1 weight would face less force > compared to the other conformation with 0.9. >
While what you say is true, I do not see a problem. What precisely is your concern? best regards-- Charles _______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
