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Re: [ESPResSo] Bug in tab.h?
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] Bug in tab.h? |
Date: |
Tue, 28 Jul 2009 11:10:49 +0200 |
User-agent: |
KMail/1.9.4 |
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