[gmx-users] QM/MM compilation

Ramon Crehuet rcsqtc at iiqab.csic.es
Tue May 20 12:52:41 CEST 2008


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?

Besides, I am especially interested in using the newer Mopac2007. Is that
possible with gromacs? Could someone please tell me how to proceed?
Thanks in advance,
Ramon
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