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Re: [ESPResSo-users] AdResS - state of the art

From: Jakub Krajniak
Subject: Re: [ESPResSo-users] AdResS - state of the art
Date: Thu, 21 Nov 2013 17:41:04 +0100

On Thu, Nov 14, 2013 at 4:17 PM, Christoph Junghans <address@hidden> wrote:
> Hi Jakub,
> To get a fair answer, you should also ask the same question on
> espresso-pp mailing list!
> When Simon and I wrote the AdResS code for ESPResSo, we had to fit it
> into an existing MD package, while ESPResSo++  was designed with
> having AdResS in mind. So, like Olaf said,  ESPResSo has a
> proof-of-concept implementation, which is an extension to normal MD
> while in ESPResSo++ AdResS is part of the MD core.
> The AdResS code in ESPResSo hasn't been used very extensively in
> recent years due to the fact that the center of AdResS development,
> MPI-P, is also developing ESPResSo++. And because AdResS is also part
> of Gromacs 4.6, which will be most likely your best choice, if you
> want to use AdResS to speed-up simulations. An estimate for the
> speedup in ESPResSo/Gromacs can be found on the slides of my 2012 talk
> at the ESPResSo cecam tutorial.

Thanks for making the situation much more clear what tools to use as a foundation!
I rather want to experiment with the AdResS for some other setup so Espresso is
more flexible than Gromacs. 

One more question, related to the Espresso itself. I saw somewhere the comment that 
Espresso is not design to run the all-atom md simulation. In what sense is that? Cause
as I briefly go through the documentation, it seems that technically it is possible to create
all-atom setup with defined desired interaction and run it.

Best regards,
Jakub Krajniak

PhD student at the department of computer science
KU Leuven

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