Re: [ESPResSo-devel] CONFIGTEMP feature

[Tristan Bereau]

Hi Rudolf,

The configurational temperature was used to better identify deviations
from sampling a proper canonical ensemble for DPD simulations with a
too-large time step, as compared to the kinetic temperature:

http://pubs.acs.org/doi/abs/10.1021/jp055119e

I've used it to calibrate integration timesteps with a multimestepping
algorithm.

I'll work on the documentation.

Best,
Tristan



On Mon, Jul 4, 2016 at 8:36 AM, Rudolf Weeber
<address@hidden> wrote:
> 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