Hi,
I am trying to understand what are the angles g_sorient plans to compute.
The manual says that the theta1 is "the angle with the vector from the first
atom of the solvent molecule
to the midpoint between atoms 2 and 3" . But, I wonder what is the reference
position of this angle ? In other words, what is the 3rd atom that one needs
for the calculation angle ( the first atom being the water-oxygen, second atom
being the
midpoint of two water-hydrogen) ? Is the 3rd atom any solute atom or their
center of mass ?
Thanks
Sanku
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