Suman Chakrabarty wrote:
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.
As far as I know most of this stuff is being worked on by Berk Hess.
In standard GROMACS you can use tabulated potentials for everything
bonded and non-bonded, if that helps overcome the harmonic-only problem.
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
<[EMAIL PROTECTED]> <mailto:[EMAIL PROTECTED]> 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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