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

From: Christoph Junghans
Subject: Re: [ESPResSo-users] AdResS - state of the art
Date: Thu, 14 Nov 2013 08:17:37 -0700

Hi Jakub,

2013/11/14 Jakub Krajniak <address@hidden>:
> Dear,
> Rather general question but I am wondering what is the state of the AdResS
> implementation in both projects (espressomd, espresso-pp)?
> The sample in espressomd is somehow not promising as there are some old
> commands (bond_length_ave, polyBlockWrite, checkpoint_set). It is not a
> problem (and can be fixed) but raise some concerns that the code of AdResS
> is rather abandoned.. On the other hand the espresso-pp is rather young
> project but it already gets the fresh ideas like H-AdResS so I am a little
> bit confused.
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.

However, if you need help to get AdResS running in ESPResSo, please
have a look at the setup command we describe in
<> and/or ask on this
mailing list.


> Best,
> Jakub Krajniak

Christoph Junghans

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