[gmx-users] QMMM cpmd

[Christian Seifert]

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: cseifert at bph.rub.de
Web: http://www.bph.rub.de