[gmx-users] QM/MM simulations
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:
> 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 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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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