Hello-- > Does anybody know a way to fix the values of Da & Rh absolutely without using > .inp files? Using setFreedom(“fixDa, fixRh”) generally confines the values > close > to the initial values, but they can still vary a bit during the calculation. > Is > there an easy python command I can issue to hold them absolutely constant? >
How much are they varying? There may be something wrong with your script if you are seeing significant variation. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
