[CPMD-list] upcoming VMD release. testers needed.

[Axel Kohlmeyer]

hi everybody,

please take the time to check out the latest beta releases of VMD.
john stone and i have recently implemented commands and plugins
to perform calculations of radial distribution functions and spectral
densities into VMD.
i remember there were frequent requests about a feature or code
like that, so i guess there are people here willing to give it a shot.
see http://www.ks.uiuc.edu/Research/vmd/alpha/
for how to get access to those binaries.

the upshot of using VMD for these kind of calculations is that
you can use the flexible VMD atom selection language for defining
groups of atoms. in both cases also a GUI and embedded plotting
tool exists to run the analysis.

note that g(r) calculations are currently limited to orthogonal unit
cells and that the computation of spectral densities needs charge
information. for accurate spectra you need to load IONS+CENTERS.xyz
trajectories, and assign (valence) charges from an external file as
outlined in the plugin documentation at:
http://www.ks.uiuc.edu/Research/vmd/plugins/irspecgui/
and
http://www.ks.uiuc.edu/Research/vmd/plugins/gofrgui/

please note that VMD is able to read coordinate data from standard
CPMD trajectory files (you need to load a corresponding GEOMETRY.xyz
file first and then delete that frame, so you don't count those coordinates
twice), as well as .xyz and .dcd files (the latter is supported in the latest
release).

any feedback and improvements to the documentation would be highly
welcome, especially since we are getting _very_ close to a release
(the next beta version will be the first release candidate).

thanks in advance,
   axel.

p.s.: of course bug reports, patches and feature suggestions are also
welcome _after_ the release of version 1.8.5. ;-)
-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.