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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