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Re: [ESPResSo-devel] CONFIGTEMP feature

From: Tristan Bereau
Subject: Re: [ESPResSo-devel] CONFIGTEMP feature
Date: Mon, 4 Jul 2016 13:43:13 +0200

I've sent a pull request that includes documentation and a testcase
for CONFIGTEMP. I've also removed the deprecation warning.


On Mon, Jul 4, 2016 at 8:43 AM, Tristan Bereau <address@hidden> wrote:
> 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:
> 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

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