[gmx-users] QM/MM simulations

Justin Lemkul jalemkul at vt.edu
Mon May 13 15:54:45 CEST 2013

On 5/13/13 9:51 AM, DavidPO wrote:
> Dear GROMACS support!
> For my experiment I should use QM/MM methods. For this reason I should link
> mdrun program with ORCA.
> I'm working with 4.6 gromacs version and doing following:
>        download ORCA on my computer;
>        set the flags:
>            BASENAME=topol
>            ORCA_PATH=/home/timofeev/ORCA/orca_2_9_1_linux_i686 (I think it
> isn't matter)
>        after this I run in terminal at right directory:
>            cmake --with-qmmm-orca --without-qmmm-gaussian ../gromacs-4.6
>            make
>            make install
>        And start mdrun:
>          mdrun -v -c qmmm1.gro -nt 1
>        Finally It gives the following error:
>           Ab-initio calculation only supported with Gamess, Gaussian or ORCA.

Your cmake command is incorrect.  You're using some sort of hybrid 
cmake/autoconf syntax.  What you should be invoking is something like:

cmake -DGMX_QMMM_PROGRAM=ORCA ../gromacs-4.6



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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