VMD-L Mailing List

From: Andre Farias de Moura (andre_at_qt.dq.ufscar.br)
Date: Fri Mar 11 2005 - 06:17:46 CST

Hi all,

I've performed a simulation using anisotropic pressure coupling
in GROMACS and I'd like to draw the edges of the box along with
the molecules, but I don't know how to convert the box dimensions
given at the bottom of the gro file into the set of positions
that I should supply to the draw command:

draw line {x1 y1 z1} {x2 y2 z2}

the figures at the gro file are something like:

7.41837 4.97798 9.68571 0.00000 0.00000 1.07660 0.00000
2.60859 -1.47440

I know these numbers fully describe the box size and shape, I guess
they are named as xx, yy, zz, xy, yx, xz, zx, yz, zy.

the question is: how can I convert these 9 numbers into a set of
8 vertices coordinates defining the 3D polygon I'm after?

thanks in advance,

andre'

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    Dr. Andre' Farias de Moura

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  Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
     Sao Carlos - SP - Brasil

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        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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