[gmx-users] g_sorient. Only for water?
gmx3 at hotmail.com
Tue Jan 30 18:17:18 CET 2007
>From: "Eudes Fileti" <fileti at ufabc.edu.br>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] g_sorient. Only for water?
>Date: Tue, 30 Jan 2007 14:43:23 -0200
>Dear GMX users
>The tool g_sorient is applicable only when the solvent is the water?
>I have attemped to apply it for the case of solvation in ethanol and
>I am not obtaining an appropriate vector for the calculation of the angle.
>In fact, it woul be very nice if I can make the C=C bond of ethanol
>like a vector.
I had written it for a project on water.
It would indeed be useful to generalize it.
But I guess that for a analysis of bonds one could use g_sorient
if one makes an index group with triplets such as:
1 2 2 ....
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