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

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Thu Jul 22 00:13:14 CEST 2010

The one thing I'd worry about putting the mopac code in the gromacs .git is
that we don't want to actually have to maintain it up with the main mopac

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

> From: torbenh <torbenh at gmx.de>
> Reply-To: Discussion list for GROMACS development <gmx-developers at gromacs.org>
> Date: Wed, 21 Jul 2010 17:27:35 -0400
> To: "gmx-developers at gromacs.org" <gmx-developers at gromacs.org>
> Subject: Re: [gmx-developers] building gmx-mopac is quite tedious... why ?
> 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=gmx
> mop-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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