[gmx-developers] DPD thermostat

[N.Goga]

Dear Christoph and Diddo,

I am the author together with my colleagues from Groningen of the DPD papers that you are referring to.

We have a DPD verssion of that code in 4.0.7 with the different variants (ISO, PAR, PERP -- see the paper). We were also working for an OpenMM verssion,
but I would say that that verssion is not the most reliable and updated one. We have something ported to 4.5, but not all the code.

I can send you 4.0.7 code, if you wish.

DPD thermostat was not yet implemented in main Gromacs, due to the overload of the developers. Now we are working for a patch. However, your e-mail show us that we need to implement it soon.

I hope that this help
 Nicu

On 04-01-14, Christoph Junghans  <junghans at votca.org> wrote:
> 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
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