From: "Eudes Fileti" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@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.
Some suggestion?
eef
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 ....
Berk.
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