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 > > > > -- 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
