Hi Stefan,
Sorry for answering this post so late. The ORCA QM/MM-interface will be
part of the next gmx release which should come in the following days, as
far as I know.
Hope that helps,
Christoph
On 06/01/2010 05:28 PM, Christian Seifert wrote:
Hi Stefan,
Orca is quite ok (but scalability is not comparable with CPMD). Two mpi
versions should be no problem. I have several mpis running here...
@all: Is there an Orca support in 4.0.7 or do one has to use some latest
git stuff?
I never tried semi-empiric (mopac) and as far a I know the other QM
programs do not scale that good.
Greets,
Christian
On Tue, 2010-06-01 at 11:02 -0300, stefhoor wrote:
Hi Christian, that's a pity, isn't it? I don't think I will use this
ancient version of gromacs. It is actually quite hard to use QM/MM
with gromacs, I've tried to compile with mopac, and failed. I still
don't know what the problem is. Gerrit answered my email saying u
should link everything with g2c and I still don't have a clue what he
meant with that. Gamess-UK is paid, and I am not willing to pay for
something if I don't even know if I will be able to compile with
gromacs. Same thing for Gaussian. ORCA has no support for lam-mpi, and
I don't know if I can hold two versions of mpi on my computers.
I would really appreciate some suggestion know. I need to model an
enzymatic reaction and was planning to do it using QM/MM. Actually, I
am still planning, but I need just a bit of, let's say, guidance,
right now.
Thank you in advance
Hi Stefan,
unfortunately, cpmd-qmmm does not seem to be part of the standard
gromacs version. If you want to use it, you have to use some ancient
versions of gromacs and the patch from this page:
http://www.tougaloo.edu/research/qmmm/index.htm
If you have a big QM box, the superiority of cpmd in scalability is
worth the afford of using an old GMX version. AFAIK there is no other
qmmm possibility if you want to use the planar wave technique (and
therefor the fantastic scalability). [Please correct me, if I am
wrong...]
Greets,
Christian
On Mon, 2010-05-31 at 20:49 -0300, Stefan Hoorman wrote:
I've downloaded gromacs from the git repository. I type ./bootstrap
and get loads of warnings like this
configure.ac:414: warning: AC_CACHE_VAL(ac_m_cpu_7450, ...):
suspicious cache-id, must contain _cv_ to be cached
configure.ac:414: warning: AC_CACHE_VAL(ac_m_tune_970, ...):
suspicious cache-id, must contain _cv_ to be cached
Plus, when I type ./configure CFLAGS=-DGMX_QMMM_CPMD --with-qmmm-cpmd,
configure runs fine except for this warning:
configure: WARNING: unrecognized options: --with-qmmm-cpmd
I figure that if ./configure does not recognize the cpmd option, there
is no point in trying to compile gromacs with cpmd, I mean, the "make"
command is not going to include cpmd, or is it?
Some help on the matter would be appreciated.
Thank you
--
M.Sc. Christian Seifert
Department of Biophysics
University of Bochum
ND 04/67
44780 Bochum
Germany
Tel: +49 (0)234 32 28363
Fax: +49 (0)234 32 14626
E-Mail: [email protected]
Web: http://www.bph.rub.de
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