On 8/23/07, Greg Ewing <[EMAIL PROTECTED]> wrote:
>
> Ulf Ekström wrote:
> > But for just drawing bonds you can use some element specific distance
> > cutoff, that's how all the other programs do it.
>
> If you already know the positions of the atoms. But it
> sounds like the OP wants to calculate these from first
> principles, which can get pretty involved if you want
> to take all the quantum mechanical intricacies into
> account accurately. People studying protein folding
> spend insane amounts of CPU time on things like this.
>
> --
> Greg Ewing, Computer Science Dept,
> +--------------------------------------+
> University of Canterbury, | Carpe post meridiem!
> |
> Christchurch, New Zealand | (I'm not a morning
> person.) |
> [EMAIL PROTECTED]
> +--------------------------------------+
>
Right, and I am not going to start from scratch and write code to do it.
