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 > > -- 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
