have to settle with orca.
Thanks you for the help.
From: j...@um.es
To: gmx-users@gromacs.org
Subject: Re: FW: [gmx-users] Gromacs + Mopac error
Date: Thu, 10 Jan 2013 16:12:38 +
There is one point you have to note: although the qmmm interface of
gromacs can be applied with different codes (gauss
now
tries to find qm from orca.
I guess I'll have to settle with orca.
Thanks you for the help.
> From: j...@um.es
> To: gmx-users@gromacs.org
> Subject: Re: FW: [gmx-users] Gromacs + Mopac error
> Date: Thu, 10 Jan 2013 16:12:38 +
>
> There is one point you have t
d intentions to help me
From: j...@um.es
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] Gromacs + Mopac error
Date: Thu, 10 Jan 2013 14:32:43 +
Hi Raul
I'd need to see the exact errors you get to be able to help you, and
other info such as which OS and compilers are you using. Fr
> 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 mopac7
you help me at that point?
From: j...@um.es
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] Gromacs + Mopac error
Date: Tue, 8 Jan 2013 08:59:31 +
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
t that point?
> From: j...@um.es
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Gromacs + Mopac error
> Date: Tue, 8 Jan 2013 08:59:31 +
>
> Hi
>
> The problem is that in your first try the gaussian interface is being
> used, while in the second the orca in
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 line
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/rau
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