[gmx-users] Gromacs + Mopac error

[raul arias]

Hi Javier,
Thanks for your answer.
I apologize for the delay in responding, but it's better with orca compiled version.
Now I'm trying to compile with mopac again, but I think that my mistake is how to compile mopac. 
I'm following the steps of:
http://www.gromacs.org/Documentation/Installation_Instructions_4.5/compiling_QMMM


But in the version mopac7-1.11 has a subdirectory called "fortran" where the codes are. 
Also, here mopac.f file does not exist, but if the file mopac7app.f (I have to delete this? Like as deriv.f and moldat.f files)
Can you help me at that point?


> From: jcb1 at um.es
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Gromacs + Mopac error
> Date: Tue, 8 Jan 2013 08:59:31 +0000
> 
> Hi
> 
> The problem is that in your first try the gaussian interface is being 
> used, while in the second the orca interface is used.
> 
> The first try should have used the mopac interface but it apparently 
> ignored it, the reason why must be written in the configure output. 
> Could you show the last lines of such output? or clean the installation 
> directory and try again configure (using the options you mentioned 
> first, or you can add both --withoiut-qmmm-gaussian --with-qmmm-mopac) + 
> make + make install and provide the last lines of each output?
> 
> Javier
> 
> El 07/01/13 19:03, raul arias escribió:
> > I'm trying to compile Gromacs with mopac using the instructions in the tutorial
> > (the compilation of mopac was made with gfortran since f77 gave me error)
> >
> > ./configure --prefix=/home/raul/gromacs_mopac LIBS=-lmopac LDFLAGS="-L/home/raul/fftw/lib -L/home/raul/lib" CPPFLAGS="-DUSE_MOPAC -I/home/raul/fftw/include" --enable-mpi --disable-float --with-fft=fftw3 --with-qmmm-mopac
> >
> > everything is gone fine, but when I tried to run my simulation AM1, gave me this error:
> >
> > starting mdrun 'PHOTOACTIVE YELLOW PROTEIN'
> > 5000 steps,      5.0 ps.
> > nr mm atoms in gaussian.c = 3027
> > Calling '(null)/(null) < input.com > input.log'
> > sh: 1: Syntax error: word unexpected
> > -------------------------------------------------------
> > Program mdrun_d, VERSION 4.5.5
> > Source code file: qm_gaussian.c, line: 913
> > Fatal error:
> > Call to '(null)/(null) < input.com > input.log' failed
> >
> >
> > when I try to compile with the option: --without-qmmm-gaussian
> > The error change to:
> >
> > starting mdrun 'PHOTOACTIVE YELLOW PROTEIN'
> > 5000 steps,      5.0 ps.
> > No information on the calculation given in <(null).ORCAINFO>
> > -------------------------------------------------------
> > Program mdrun_d, VERSION 4.5.5
> > Source code file: qm_orca.c, line: 144
> >
> > Routine should not have been called:
> > qm_orca.c
> >
> >
> > Any suggestions for my problem!
> >
> > Thank you.
> >   		 	   		  --
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> -- 
> Javier CEREZO BASTIDA
> Ph.D. Student
> Physical Chemistry
> Universidad de Murcia
> 30100, Murcia (SPAIN)
> T: (0034)868887434
> 
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