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.
Thank you!
David
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