Re: [ESPResSo-devel] Undocumented and untested features

[Christoph Junghans]

Am 5. März 2012 09:33 schrieb Olaf Lenz <address@hidden>:
> Hi ESPResSo developers!
>
> While preparing ESPResSo 3.1, I have found a number of features that
> have nil documentation and nil tests:
>
> OVERLAPPED
> NO_INTRA_NB
Switches off all non-bonded intra-molecular interactions, useful as an
replacement for LJ-subtract if all atoms in a molecule are excluded.
This is needed for example for atomistic water models.

Note that, one has to use Espresso's topology feature to set up the
molecules as the molecule ids are used in this feature.

Christoph


> BOND_ANGLEDIST
> BOND_ANGLEDIST_HARMONIC
> BOND_ENDANGLEDIST
> BOND_ENDANGLEDIST_HARMONIC
>
> Who can tell me about these features? What is their use? Who has
> implemented them? And who will write docs and tests for them?
>
> Olaf
> --
> Dr. rer. nat. Olaf Lenz
> Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
> Phone: +49-711-685-63607



-- 
Christoph Junghans
Web: http://www.compphys.de