[gmx-users] potential across surface

[David van der Spoel]

On Wed, 4 Aug 2004, Andre Farias de Moura wrote:

>
>dear gmx-users,
>
>I tried to use g_potential to get the potential
>across air-water interface but I'm not sure
>about the meaning of potential.xvg output. I
>expected something like a nearly constant value
>in bulk water region followed by a steep drop
>in the interfacial region, but got instead a
>steadly increasing function with only slight
>changes across the interface.
>
>is that what g_potential should give me?
>
>how could I get a potential difference from
>such plot?

Have you checked how well-defined your interface is (use g_density)?

Is your water slab moving? (remove center of mass motion)
>
>thanks in advance,
>
>andre'
>
>/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
>
>    Dr. Andre' Farias de Moura
>
>/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
>
>  Laboratorio de Quimica Teorica
>Universidade Federal de Sao Carlos
>     Sao Carlos - SP - Brasil
>
>/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
>
>        Endereco Atual
>
>    Grupo de Quimica Quantica
>Instituto de Quimica de Sao Carlos
>    Universidade de Sao Paulo
>    Sao Carlos - SP - Brasil
>    Telefone: 55-16-3373-8055
>
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>
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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