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Ha. That is obviously it. I failed to account for Brownian motion in the pdb file itself. Properly modeling this is really going to mess with my data to parameter ratio. Katherine On Tue, Jul 12, 2011 at 12:54 AM, James Stroud <[log in to unmask]> wrote: > On Jul 8, 2011, at 11:13 AM, Katherine Sippel wrote: > > > I was shocked to discover that the file with only one "questionable > solvent" in April now has 173 of them. > > One word: Diffusion. > > James >