Peter, good to hear from you!
I'm not sure what a "potential energy surface" is, exactly. Generally when
people say they want to display potential they mean electron potential --
just mapping electron potential onto electron density. It simply requires
two sets of volumetric data. If the electron density is not used, then the
VDW surface can be used (isosurface sasurface 0).
But maybe this is something else?
Bob
On Mon, Mar 29, 2010 at 7:28 AM, Peter Murray-Rust <[email protected]> wrote:
> I have met a participant (Bcc'ed) at the Trieste Workshop on Molecular
> computation on the GRID who is interested in whether Jmol can display
> potential energy surfaces. AFAIUI this means sets of multidimensional
> points, each with an energy. (Obviously only 3 dimensions can be displayed
> in Jmol but perhaps it would be possible to select between different
> views). Has anyone looked at visualising f(w,x,y,z... surfaces)?
>
> P
>
> --
> Peter Murray-Rust
> Reader in Molecular Informatics
> Unilever Centre, Dep. Of Chemistry
> University of Cambridge
> CB2 1EW, UK
> +44-1223-763069
>
>
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------------------------------------------------------------------------------
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