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Find elastic constant by fitting calculated and exp^{tal} BfactorsOutput The elastic constant (C) is the inverse of the Scalefactor (S) on output of the program. On average, you expect S ~ 9.4 +/5.5 for the scale factor (YvesHenri Sanejouand, personal communication). This is true only for CAonly models (for allatoms models, we expect different statistics). This implies the following range for the elastic constant: C ~ 0.070.25 kcal/Mol/A^{2}. This assumes a Temperature of 300K. If the experiment was conducted in 100K, the elastic constant should be multiplied by 300/100, if one wants to compare to a structure that was solved at 300K. This is intended to be used prior to the "Trajectory" Option on both the start AND end conformations of the molecule. Input data formats

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http://lorentz.dynstr.pasteur.fr Page last modified 19:21 July 06, 2009. 