Hello. While doing TI simulations, what should the softcore selection be.
What I mean is, will I get different results if I choose only the atoms
that are changing or if I choose the residues that contain the atoms that
are changing? I theory I would think that this should not matter, since
DV/DL is calculated for all the differences in both systems, and all atoms
that are the same contribute in nothing to DV/DL. Is that the correct way
to think, or am I missing something here?
Thank you
Fabrício
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Received on Thu Feb 28 2013 - 20:30:02 PST
