[gmx-users] QM/MM compilation

[Ran Friedman]

Dear Gerrit,

Hitch-hiking with a related issue. I  saw on your presentation for the
Stanford workshop that GMX can work with DFTB. Is this just planned?

Ran.

ggroenh wrote:
>> --------------------------------------
>>
>> Message: 1
>> Date: Tue, 20 May 2008 12:52:41 +0200
>> From: "Ramon Crehuet" <rcsqtc at iiqab.csic.es>
>> Subject: [gmx-users] QM/MM compilation
>> To: gmx-users at gromacs.org
>> Message-ID:
>>     <9f1712910805200352p59fb3d11g63fc5474aae342c3 at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear all,
>> I would like to install the QM/MM support for gromacs 3.3. According to
>> the wiki page I should follow the instructions in:
>> http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html
>>
>> where it says that:
>> "From version 3.3 onwards, the default gromacs distributions support
>> QM/MM."
>> I assume that I need to compile gromacs configuring --with-qmmm-mopac
>> and
>> then do I need libmopac.a as well? Where should I put it?
>> Is there any document with detailed information on the compilation
>> process?
>
> Configure with
>
> --with-qmmm-gaussian
> --with-qmmm-gamess
>
> or
>
> --with-qmmm-mopac
>
> for qm/mm with the respective packages.
> Mopac2007 is not supported, only mopac7, the last release of the
> public domain version.
> You need to compile all sources, link them up in a library, and use
> the LDFLAGS and LIBS to let the configure script know where to find
> the libraries.
>
> We have experimented with ifort and f2c/gcc to compile mopac. Reliable
> results were obtained only with f2c and a 32 bit gcc compiler.
>
>
> Hope this helps,
>
>
> Gerrit
>