On Thu, Apr 1, 2010 at 8:00 PM, Robert Hanson <[email protected]> wrote:
> 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?
>
It is. see http://en.wikipedia.org/wiki/Potential_energy_surface
The simplest example is a diatomic molecule such as HCl, see
http://en.wikipedia.org/wiki/Morse_potential
where you can see the variation of energy with a single parameter
(internuclear distance). For a triatomic molecule such as water there are 3
parameters so it's possible to draw energy as a function of angle, r1 and
r2.
I wouldn't bust a gut at the present - the questionser is happy and it's
certainly not going to be trivial to do.
>
> 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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>>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
> ------------------------------------------------------------------------------
> Download Intel® Parallel Studio Eval
> Try the new software tools for yourself. Speed compiling, find bugs
> proactively, and fine-tune applications for parallel performance.
> See why Intel Parallel Studio got high marks during beta.
> http://p.sf.net/sfu/intel-sw-dev
> _______________________________________________
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>
>
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
------------------------------------------------------------------------------
Download Intel® Parallel Studio Eval
Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
See why Intel Parallel Studio got high marks during beta.
http://p.sf.net/sfu/intel-sw-dev
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