[gmx-users] Dissipative Particle Dynamics (DPD)

[Suman Chakrabarty]

Dear Tsjerk,

thanks for your response. It makes sense.

Once I am through with my current project that I am busy with, I might
take up this implementation more seriously and actively. By that time I
need to be in a position to be able to look into the Gromacs source code
and understand how everything works. That would be an interesting
project in itself! :)

For the time being I am in urgent need of an already implemented package
and may be I'd go look into LAMMPS for help.


Best regards,
Suman.


Tsjerk Wassenaar wrote:
> 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.
>
> Cheers,
>
> Tsjerk
>
> 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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