[Pw_forum] ELP map with VMD

[Axel Kohlmeyer]

On Sat, 14 Jun 2008, glevita at units.it wrote:

GL> Dear All,

dear giacomo,

GL> I'd like to map the Electrostatic potential of a molecule onto its  
GL> density surface.
GL> I can't make it with XCrysDen, but I found out that VMD can handle its  
GL> .xsf files.

yep. ...and if you set the output to .plt or .cube format instead 
of .xsf there are many other programs out there that can do it.


GL> I managed to actually import in VMD the .xsf file of the molecular  
GL> potential I had generated with pp.x... but I got stuck with the  
GL> generation of the density surface and the mapping of the potential. It  
GL> seems I have to download the ASPD plugin, but after having done that,  

how did you determine that you need this plugin? please have a look at:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html#chap7_sect1
for an example (using a different code, but the principle is the same).

please note, that VMD requires a correctly working 
OpenGL for this mapping to work.

GL> I am still unable to make it work.

GL> Did anyone encountered similar problem? Or can suggest me some  
GL> tutorial to read? (unfortunately I wasn't able to get much  
GL> clarification from those I found on the web)

the process is extremely straightforward, but it is one of these
things that can be very confusing unless you realize how trivial
it is. so please explain what you did, what didn't work and where 
you run into problems.

cheers,
   axel.


GL> Thank you very much,
GL>   Giacomo Levita (INFM- Univ. of Trieste)
GL> 
GL> 
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-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.