[gmx-users] Dificulties compiling Gromacs 4.0.2 with MOPAC7 QM/MM

Laercio Pol Fachin laercio_pf at yahoo.com.br
Mon Dec 8 17:13:02 CET 2008

Dear GMX users:

I'm facing problems installing Gromacs 4.0.2 with mopac7 QM/MM.

I have downloaded MOPAC7 for SourceForge, as linked in previous mails, and installed it. After, MPICH and fftw 3.0.1. So: "./configure --enable-mpi --with-qmmm-mopac" runs O.K., but, during "make":

(some shell indications in Portuguese):
make[3]: Entrando no diretório `/usr/local/gromacs-4.0.2/src/mdlib'
/bin/sh ../../libtool --tag=CC   --mode=compile mpicc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2 -I../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\"   -O3 -fomit-frame-pointer -finline-functions -Wall-Wno-unused -funroll-all-loops -MT qm_mopac.lo -MD -MP -MF .deps/qm_mopac.Tpo -c -o qm_mopac.lo qm_mopac.c
 mpicc -DHAVE_CONFIG_H -I. -I../../src -I/usr/include/libxml2 -I../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -funroll-all-loops -MT qm_mopac.lo -MD -MP -MF .deps/qm_mopac.Tpo -c qm_mopac.c -o qm_mopac.o
qm_mopac.c:52:17: error: nsb.h: Arquivo ou diretório não encontrado
make[3]: ** [qm_mopac.lo] Erro 1
make[3]: Saindo do diretório `/usr/local/gromacs-4.0.2/src/mdlib'
make[2]: ** [all-recursive] Erro 1
make[2]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'
make[1]: ** [all] Erro 2
make[1]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'
make: ** [all-recursive] Erro 1

I took a look at Gromacs Wiki, but what I found there couldn't clear my doubts...
Aditionally, I searched through the mailing lists and no reference for it is given (also, 
http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html keeps giving me "page not found").

Have I missed any important step? Or commited any stupid mistake?
PS.: I have tried to run "make" before running configure without-qmmm-mopac, so it should not be a MPI problem.

Best regards,
Laércio Pol-Fachin

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