DPD thermostat

[Diddo Diddens]

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).

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: [phone]
Email: ***@ics-cnrs.unistra.fr

[Christoph Junghans]

Post by Diddo Diddens
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

Post by Diddo Diddens
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: [phone]
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--
Christoph Junghans
Web: http://www.compphys.de

[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

Post by Christoph Junghans

Post by Diddo Diddens
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

Post by Diddo Diddens
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: [phone]
--
Gromacs Developers mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
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* For (un)subscribe requests visit
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--
Christoph Junghans
Web: http://www.compphys.de
--
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