VMD-L Mailing List

From: Bjørnar Jensen (bje076_at_ift.uib.no)
Date: Wed Aug 22 2012 - 07:40:24 CDT

On 08/22/2012 01:19 PM, Bjørnar Jensen wrote:
>
> Nevertheless, the results appears to be for a non-periodic system,
> even though it states that
> it's running a periodic MSM calculation.
> I'm currently running VMD for LINUXAMD64, version 1.9.1 (February 1, 2012)
>
> So, the short and simple question:
> Is periodic calculation actually implemented or is it just running
> through the motions of a
> to-be-implemented function, and returning the results for a
> non-periodic calculation?

Replying to my own original message:
It turns out the calculation indeed is periodic. I accidentally executed
the wrong script when
visualizing it, thus displaying the data from a previous non-periodic
calculation. My bad.

The rest of my message is still valid, though. So thanks for the volmap
tool, it certainly helps
visualizing the effect of the electrostatic potential. A more
user-friendly enable/disable pbc,
along with the grid calculation would be helpful, though.

Best Regards,
Bjørnar Jensen