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

Mark Abraham Mark.Abraham at anu.edu.au
Tue Dec 9 02:26:57 CET 2008

Laercio Pol Fachin wrote:
> 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

My Portuguese is not so hot, but I figure this error translates as 
"nsb.h: File or directory not found". That means what it says. GROMACS 
version 3.3.x had this file, version 4.x doesn't. I had a look at 
qm_mopac.c and I don't think it was using any of the contents of nsb.h, 
so you should be safe to remove this line from qm_mopac.c. Do let us 
know how you get on.


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