Repeatability Issue on feeding already optimized parameters
Posted: Tue Sep 20, 2016 7:20 am
Hi, Generally I use one of the entries in "Parameter Sets" from GUI to start the new cycle of fitting during a run. But, when any of the variable touches the limit of variation during the run, one needs to change the end limits for least square fitting to continue. For this, i close the GUI and retype/repaste the code on Command Window with new limit to the parameter. Now for this new run, if I am using the best parameters of last run as the start point, I expect the starting RMSD to be same as the end point of the last run with similar fit. Though it is not the case, and i get a broad hump with no transitions (and high RMSD) to start with and my fitting starts from the scratch again. Will appreciate any help in this regard. Thanks