[gmx-users] QM/MM simulations

DavidPO tvi at crys.ras.ru
Mon May 13 15:51:08 CEST 2013

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.

Thank you!

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