[gmx-developers] building gmx-mopac is quite tedious... why ?

Alexey Shvetsov alexxyum at gmail.com
Thu Jul 22 09:07:56 CEST 2010

Actualy i made similar thing about 2 yars ago for gentoo
I created script that modifyes mopac sources so they became compatible with
gromacs also this script creates two libs
libgmxmopac.so.0.0.0 and its static version

(both were made without f2c)

2010/7/22 torbenh <torbenh at gmx.de>

> On Tue, Jul 20, 2010 at 09:50:37PM +0200, Michael Banck wrote:
> > Hi,
> >
> > On Tue, Jul 20, 2010 at 09:05:45PM +0200, ggroenh at gwdg.de wrote:
> > > I did not think we can distribute along with gromacs. But if you think
> we
> > > can, and you feel taking up this task, I and many other will be very
> > > grateful.
> >
> > As Mopac is Public Domain, it should not be a problem.  However, why not
> > use the mopac7 library as provided by the SourceForge project
> > (http://sourceforge.net/projects/mopac7/)?  If the interface does not
> > suite you, maybe the maintainer (who is not the original author) might
> > consider changing it.
> i have used that codebase from sourceforge...
> didnt really look at the code yet, but the gmxmop.f exchanges a few
> functions, to make mopac see what is happening inside the gromacs model.
> http://hochstrom.endofinternet.org/cgit/mopac7.git/tree/fortran/gmxmop.f?h=gmxmop-clean
> so the library api would need some kind of hook infrastructure.
> i am no fortran guy. and considering that the sourceforge project seems
> to be inactive, i guess we are fine with the current method of just
> hijacking some subroutines.
> i removed all the f2c stuff, and changed the name of the library to
> libgmxmopac7.so (so it doesnt clash with the normal one that debian
> installs)
> http://hochstrom.endofinternet.org/cgit/mopac7.git/log/?h=gmxmop-clean
> http://hochstrom.endofinternet.org/cgit/gromacs.git/log/?h=libgmxmop
> git://hochstrom.endofinternet.org/mopac7  (branch: gmxmop-clean)
> git://hochstrom.endofinternet.org/gromacs (branch: libgmxmop)
> the master branches are the original codebases.
> changed the gromacs configure.ac to detect libgmxmopac7
> adding it to $LIBS is a bit ugly, but since i still need to figure out
> how to use gromacs properly, i cant really check if things are correct.
> which is a precondition for "giving this stuff a bit more love".
> --
> torben Hohn
> --
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Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru
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