gmx3 at hotmail.com
Mon Apr 22 11:05:36 CEST 2002
>Is there anoyone out there that has used the g_sorient program (for
>publications)? I'm looking at the sord.xvg file containing orientation of
>solvent with respect to a solute and wondering why I'd want the
>P2(cos(theta)) iso the P1(cos(theta)). Is there any possibility of
>comparing to (NMR) experiments which would yield similar information?
>Interestingly my P2 seems to have more structure, but I think it is because
>there is no cancellation of 90 deg. and 270 deg. angles like there is in
Your question is not completely clear, as you use theta for the angle,
whereas g_sorient calculates two angles, theta1 and theta2.
P2 is only used for cos(theta2), where theta2 is the angle with the
normal of the solvent plane. For symmetric solvent molecules (such
as water) the sign of cos(theta2) is meaningless, therefore
P1(cos(theta2)) is meaningless. Even for asymmetric molecules I see
no reason to use P2(cos(theta2)).
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