[Pw_forum] .xsf format reader plugin for VMD available
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Mon Oct 4 18:24:28 CEST 2004
some of you may be interested to have access to an(other)
alternative for visualizing results from PWScf (and
other espresso package) caculations.
i have just written a reader plugin for the VMD program
(http://www.ks.uiuc.edu/Research/vmd/) that allows the
direct import of files in the .xsf format (including 3d data grids,
and cell vectors for periodic display). while VMD is not
(yet) as good in handling periodic systems as, e.g., xcrysden,
or very well suited for simply having a quick look at the
results, it's flexible visualization facilities, its
powerful atom selection mechanism and the ability to add
arbitrary graphics to a visualization, make it very
useful for visualizing and analysing results from electron
structure or (CP- or BO-) MD calculations.
since it will take some time until the next release of VMD
will happen or updated plugins are available, i'd be willing
to send out either sourcecode or a 32bit x86 linux binary
(for VMD version 1.8.2) to anybody who is willing to help
in testing it, so that the plugin in the next version of VMD
will be as complete and as bug-free as possible.
some examples for what can be done (originally created with
examples from CPMD simulations, but of course applicable to
PWScf and any related programs that can be interfaced as well.)
are at: http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-vmd/
any comments or suggestions are welcome.
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.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/
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