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.