From: Axel Kohlmeyer (axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de)
Date: Thu Feb 05 2004 - 04:12:31 CST

>>> "AC" == CHAUMONT Alain <chaumont_at_chimie.u-strasbg.fr> writes:

AC> Hi All,

hi alain,

AC> Wanted to know is someone of you had experience in displaying Spatial
AC> Distribution Functions with VMD?

never tried it, yet. but come to think of it, this could be
useful for some of the (research) project of one of our undergraduate
students. do you have a code to calculate that?

AC> Is it possible to visualize the with them with the Isosurface representation?
AC> And if yes what format must the input be?

i think the most commonly data format in chemistry for that
kind of data is the gaussian cubefile format. in which you define
an xyz-grid and then write out the data sequentially with a nested
xyz-loop (with z moving fastest). here is a short description of the
format in fortran notation, a more detailed description is on the
gaussian homepage (but be careful not to mix it up with the description
for the _input_ of the grid parameters):

C LINE FORMAT CONTENTS
C ===============================================================
C 1 A TITLE
C 2 A DESCRIPTION OF PROPERTY STORED IN CUBEFILE
C 3 I5,3F12.6 #ATOMS, X-,Y-,Z-COORDINATES OF ORIGIN
C 4-6 I5,3F12.6 #GRIDPOINTS, INCREMENT VECTOR
C #ATOMS LINES OF ATOM COORDINATES:
C ... I5,4F12.6 ATOM NUMBER, CHARGE, X-,Y-,Z-COORDINATE
C REST: 6E13.5 CUBE DATA
C
C ALL COORDINATES ARE GIVEN IN ATOMIC UNITS.

AC> Thanks for your support,

AC> Alain

hope this helps,
     axel.

AC> CHAUMONT Alain
AC> chaumont_at_chimie.u-strasbg.fr

--
=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer_at_theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.