<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; ">Hi,</div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "><br></div><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt; "> I am trying to understand what are the angles g_sorient plans to compute. </div><div><font face="'times new roman', 'new york', times, serif" size="3">The manual says that the theta1 is "</font><font face="'times new roman', 'new york', times, serif">the angle with the vector from the first atom of the solvent molecule</font></div><div><font face="'times new roman', 'new york', times, serif">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 </font></div><div><font face="'times new roman', 'new york', times, serif">midpoint of two water-hydrogen) ? Is the 3rd atom any solute atom or their center of mass ?</font></div><div><font face="'times new roman', 'new york', times, serif"><br></font></div><div><font face="'times new roman', 'new york', times, serif"><br></font></div><div><font face="'times new roman', 'new york', times, serif">Thanks</font></div><div><font face="'times new roman', 'new york', times, serif">Sanku</font></div></div></body></html>