Re: [ESPResSo-devel] CONFIGTEMP feature

[Rudolf Weeber]

Hi,
On Mon, Jul 04, 2016 at 08:04:14AM +0200, Tristan Bereau wrote:
> CONFIGTEMP computes the configurational temperature of a (sub)system.
> It estimates the temperature from the interaction potential, rather
> than the more usual definition based on the kinetic energy. 
Under what circumstances is this measure preferable to the one based on kinetic 
energy?

>I've so
> far only implemented it for a few interaction potentials. Whether you
> want to have this feature in ESPResSo is something I let you decide,
> but I don't think it would be easy to implement without accessing the
> core, since it relies on force derivatives. If you wish to keep it in,
> I'm happy to provide documentation, otherwise we can remove the 1 or 2
> relevant git commits. Let me know.
I don't see an urgent reason for removal. 
As the code has to be run in the loop over all particle pairs, separating it 
from the force calculation would at this point result in much more code, as the 
pair generation loop would have to be replicated.
This would be different if/once the pair generation loops are templated.

Regards, Rudolf