[gmx-users] QM/MM simulations

2013-05-13 Thread DavidPO 
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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Re: [gmx-users] QM/MM simulations

2013-05-13 Thread Justin Lemkul 



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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