Re: [ESPResSo] Bug in tab.h?

[Axel Arnold]

On Friday 24 July 2009 22:29, Jacob Kirkensgaard wrote:
> hi salvador/zunjing
>
> I looked at it again: wasn't the bug Zunjing mentioned only in the
> tabulated bonded interactions, and not the non-bonded? If so, then it
> wouldn't affect what you mention Salvador (I guess)? Can you comment
> Zunjing...
>
> If so, the problem might be in the ljcos2 - some time ago Ira Cooke
>
> wrote this to me:
> > <<
> > The lj-cos2 potential is an
> > alternative way to describe the potentials (ie using a formula
> > instead of a lookup table).  Ben Reynolds (still working with Markus
> > Deserno) implemented it and it might work properly now .. but then
> > again it might not work .. I haven't tested it so I wouldn't use it.
>
> Does anyone know if this potential is working properly???

Hi,

why don't you just test whether the potential/force have the form you need? A 
potential in Espresso is really only about calculating the energy/force, so 
if you simply make a small script that puts two particles at different 
distances, you can easily generate a plot of the potential and figure out 
whether it is what you need. In this case, the potential works properly. This 
applies both to the tabulated and ljcos2.

Axel

-- 
Dr. Axel Arnold 
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575