[gmx-users] Dissipative Particle Dynamics (DPD)

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Sep 2 09:10:14 CEST 2008

Hi Suman,

I think this discussion would be better placed on the developers-list
(but I'm not sure you're subscribed to that so I'll keep it here).
First, I think it's not a good idea (and it's against Gromacs
philosophy) to remove functionality, as this will disallow repeating
earlier studies.
Second, it may be a good idea to implement DPD, but you'll either have
to wait until one of the developers feels like implementing it, needs
it for it's own research or you'll have to take up the effort to write
an implementation, which can then (if approved of) be added to the
main version. Each of the developers has its own research projects and
it hardly ever works just asking something you need to be implemented,
without providing the implementation.

Maybe a bit disappointing, sorry.



On Tue, Sep 2, 2008 at 7:39 AM, Suman Chakrabarty
<suman at sscu.iisc.ernet.in> wrote:
> Yang Ye wrote:
> there is dpdmacs available..
> Yes, I know. But that seems to support only harmonic potential for even
> non-bonded interaction (DPD manual page 4-5), which is rather unphysical and
> not suitable for my purpose.
> Regards,
> Suman Chakrabarty.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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