Subject: Re: CCL:trajectory calculations (fwd)

From: Jeffrey J Gosper <[email-masked]>
Date: Thu, 20 Feb 1997 15:45:33 GMT

On Tue, 18 Feb 1997 15:55:26 -0700 (MST) JULANNA V GILBERT wrote:

> From: JULANNA V GILBERT <[email-masked]>
> Date: Tue, 18 Feb 1997 15:55:26 -0700 (MST)
> Subject: CCL:trajectory calculations (fwd)
> To: [email-masked]
> 
> 
> We are planning a graduatecourse in molecular dynamics/kinetics and want
> to find software (PC) that will allow visualization of trajectories for
> simple atom plus diatomic reactions over classical or quantum potential
> energy surfaces. A program that demonstrates trajectories for atomic
> scattering under various potential fields would also be useful. 
> 
> If anyone knows of such software (free or otherwise), please respond.
> 
> Thank you,
> 
> Julanna Gilbert
> 
> 

The combination of GridView and Re_View (both Windows programs) can be used 
to display PESs (as contour maps) as well as showing structures 
and animations across the surface. A paper on this was published in ECCC3 
by myself. The bonus is that both these programs are free to individual 
users (NB: Departmental and single PC licences are also very cheap).

For further information on these see:
http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm
and
http://www.brunel.ac.uk/depts/chem/ch241s/re_view/tagon.htm#gridview
/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\
 Dr. Jeff Gosper                                         
 Dept. of Chemistry                                     
 BRUNEL University                                     
 Uxbridge Middx UB8 3PH, UK                            
 voice:  01895 274000 x2187                            
 facsim: 01895 256844                                  
 internet/email/work:   [email-masked]     
 internet/WWW: http://www.brunel.ac.uk/~castjjg 
 Re_View's Home page (A molecular display/animation/analysis program):
   http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm
\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/