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 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
