Re: tinker molecular modelling - code

[EMAIL PROTECTED] (monika) wrote in message news:<[EMAIL PROTECTED]>...
> Hi  I'm using a molecular modelling program called tinker.  One
> execultable is called diffuse.x but it only computes the
> self-diffusion constant for a homogeneous liquid using Einsteins
> equation.  I don't really know any programing (rather haven't done so
> in many, many years) to modify the code in order to compute the
> diffusion of individual molecules.  Has anyone done this?
> 
> Here is a description of diffuse.x.  Sorry if this is excessive.
>     ################################################################
> c     ##                                                            ##
> c     ##  program diffuse  --  find liquid self-diffusion constant  ##
[snip...]

Looks very professional, but there's
no author's name, or company, no disclaimer,
or even a version number.

However...GOOGLE: tinker molecular modeling  ~3090 hits

There's a copyright on the script.  Why not
contact the people who distribute it?


  Mark