--------------------------------------
Message: 1
Date: Tue, 20 May 2008 12:52:41 +0200
From: "Ramon Crehuet" <[EMAIL PROTECTED]>
Subject: [gmx-users] QM/MM compilation
To: [email protected]
Message-ID:
<[EMAIL PROTECTED]>
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
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