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Re: [ESPResSo-devel] CONFIGTEMP feature

From: Tristan Bereau
Subject: Re: [ESPResSo-devel] CONFIGTEMP feature
Date: Mon, 4 Jul 2016 08:04:14 +0200

Hi Florian,

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. 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.


On Sun, Jul 3, 2016 at 6:48 PM, Florian Weik <address@hidden> wrote:
> Hi Tristan,
> as far as I can see you implemented the CONFIGTEMP feature in Espresso.
> Could you please provide documentation for that (or at least explain to me
> what it does). I have the feeling that this is something that should not be
> implemented in the Espresso core.
> Regards,
> Florian
> --
> Florian Weik, Dipl.-Phys.,
> Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
> Phone: +49-711-685-67703
> Public Key 0x0562F11D Fingerprint 3294 6360 EC93 37A3 BD40  F597 0BAD 3AF8
> 0562 F11D

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