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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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