VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Aug 21 2007 - 10:01:04 CDT

For what it's worth, I've carried things up through to the charge
calculation step on several small molecules, so I know things work past
the point you're describing. If you can give more of a description of
what version you're running and what you've done (and where you feel
stuck), Jan or I might be able to help.
Peter

Jacob Poehlsgaard wrote:
> Jan Saam wrote:
>
>> I wonder if actually ever anybody other than me was able to do some
>> thing useful with Paratool. My assumption is that everybody who tried
>> it got stuck at one or the other point and gave up.
>
> That's where I'm at currently. One thing that would REALLY help me
> would be a short example of running a small molecule through the
> process. Nothing too extensive.
> I'm currently stuck after the singlepoint calculations, and I don't
> know if the next steps aren't implemented in the current version, or
> if I just need to press a button I'm missing.
>
> Jacob