[gmx-users] QM/MM compilation

[ggroenh]

> --------------------------------------
>
> 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