Set B sol to your new estimate and run ksolref.inp to estimate a better value of K sol . Iterate once more through the pair of routines to refine these initial estimates. Each run of one of these scripts produces a data file which may be plotted using gnuplot . Here is a sample plot generated by a simple gnuplot script . This script loops over a range of values for the parameter B sol to help you choose appropriate values for the parameters in your bulk solvent model.
Output is to several data files that can then be viewed using gnuplot .
The idea is to choose values for K sol and B sol which yield the flattest Luzzati plot. This script calculates an overall anisotropic B correction, and adds it to the existing contents of F partial . This is my main script for crystallographic refinement. You will have to edit the script slightly to properly describe your protein. You will also have to edit the eventual PostScript file slightly to correct the placement and font of the title.