[gmx-developers] DPD thermostat

[Christoph Junghans]

2014/1/3 Diddo Diddens <diddo.diddens at ics-cnrs.unistra.fr>:
> Dear all,
>
> I have a question concerning the availability of the DPD thermostat in
> Gromacs. On the site
>
> http://www.gromacs.org/Developer_Zone/Roadmap/GROMACS_4.6
>
> I found that the DPD thermostat will possibly be implemented in Gromacs 4.6
> or 5.0. Since I could not find it in version 4.6, I wondered if it will
> appear in version 5.0. I am aware that not all features can be implemented
> by the developers, but since it would be interesting for me to use the DPD
> thermostat, I wanted to ask if there are still ongoing efforts to
> incorporate it (especially due to the fact that a modified Gromacs version
> already makes use of it: http://pubs.acs.org/doi/pdfplus/10.1021/ct3000876).
In <http://dx.doi.org/10.1109/BIBE.2012.6399683> it says that DPD for
Gromacs is implemented in OpenMM, so have a look at that.
OpenMM can still be used with Gromacs 4.6.

Cheers,

Christoph

>
> Thank you very much in advance.
>
> Best regards,
>
> Diddo Diddens
>
>
> --
> Dr. Diddo Diddens
> Institut Charles Sadron
> Université de Strasbourg
> 23 Rue du Loess, BP 84047
> 67034 Strasbourg Cedex 2
> Phone: +33.(0)3.88.41.40.83
> Email: d.diddens at ics-cnrs.unistra.fr
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-- 
Christoph Junghans
Web: http://www.compphys.de