[ghemical-users] Change the max atom number of MOPAC

Tommi Hassinen thassine at messi.uku.fi
Wed Jun 28 11:41:23 EDT 2006


please read the fortran/README.txt file :

To update the C sources from the fortran sources stored in this directory
(for example after changing settings in the SIZES file), just do the 

         f2c *.f
         mv *.c ../src
         cp c_src_bak/*.c .

So you will need the "f2c" translator program in order to update the 
source files.



On Thu, 22 Jun 2006, Vazquez Mayagoitia Alvaro wrote:

> Hi,
> I'm tring to optimize a system with more than 120 atoms using MOPAC into
> Ghemical, at the moment without results.
> I want to change the number of maxium atoms in MOPAC. I found from the file
> mopac7-1.11.tar.gz into the ./fortran subdir seems the SIZES solve it. But
> each time that I compile, the "make " process takes as source ./src . Do you
> know the tag to regenerate the ./src from ./fotran?
> I'm using:
> ./configure --prefix=/usr
> make
> make install
> Thanks in advance.
> Álvaro Vázquez Mayagoitia
> Química UAM-I
> configuration Red Hat Enterprise Linux 4:
> gcc-3.4.5-2
> f2c-20031026-2.el4.at
> _______________________________________________
> ghemical-users mailing list
> ghemical-users at bioinformatics.org
> https://bioinformatics.org/mailman/listinfo/ghemical-users

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