[gmx-users] dipole orientation analysis

David van der Spoel spoel at xray.bmc.uu.se
Thu Mar 21 23:43:47 CET 2002

On Thu, 21 Mar 2002, Rui Qiao wrote:

>Dear All:
>	I am trying to analysis the dipole orientation of my
>simulation. (water dipole). I write a short code for this prupose but find
>that the dipole direction (with respect to z axis) shows peak for 90
>degree. Since I am just using a box of water, I do expect that the dipole
>direction to be uniform for all angles.
>	I am wondering if there are some available code in Gromacs can be
>used for this purpose? The g_dipoles does not seems to offer the
>capability of calculating dipole orientation. 
I don't think it exists. But it's quite simple to make. Maybe you want to 
modify g_dipoles anyway since it computes all the dipoles already

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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