Re: [Jmol-users] visualizing potential energy surfaces...

[Jonathan G. <gu...@uw...>]

Bob,
	I think Peter is thinking about the things we discussed for making  
Jmol into a general nD function plotter/slicer.  I haven't had much  
time to think about it, but I believe we left off discussing the issue  
of rotations in >3D.  The simplest implementation is just to only  
display a surface defined by a triplet of values (x & y as coordinates  
and z as the potential/total energy, while choosing a fixed value for  
each of the left over coordinates). Depending on how the coordinate  
grid is specified this might require some interpolation.

Peter, is this what you are thinking of?

Jonathan
On Apr 1, 2010, at 2:01 PM, jmo...@li...  
wrote:

> Message: 4
> Date: Thu, 1 Apr 2010 14:00:55 -0500
> From: Robert Hanson <ha...@st...>
> Subject: Re: [Jmol-users] Visualising potential energy surfaces
> To: jmo...@li...
> Message-ID:
> 	<x2h...@ma...>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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 <pm...@ca...>  
> 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

                          Dr. Jonathan H. Gutow
Chemistry Department                                 gu...@uw...
UW-Oshkosh                                           Office:920-424-1326
800 Algoma Boulevard                                 FAX:920-424-2042
Oshkosh, WI 54901
                  http://www.uwosh.edu/facstaff/gutow