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Hello Sabine-- > > thanks for your help. > I'm looking at the example files in eginput/dna_refi/ > What is the third column in expt_61.dat and exp_30.dat? In that case, the third column is weight (1/error^2). YOu can also directly specify standard deviation error, if you add the option preweighted=False to the argument list of create_solnXRayPot. > What is the difference between expt_61 and expt_30 (except for the > different spacing between data points)? > as far as the input data goes- that's it. But xray61 is calculated using the (slow) exact Debye formula. So it's not used during dynamics- only to occasionally correct the xray term. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJ7SUyPK2zrJwS/lYRAk+FAJ9cTe9GdfgElGVAkf+u+eOYBwhmuQCePvzu dboml28mV4ElnEZsi1p4nYk= =Y48f -----END PGP SIGNATURE-----
