[gmx-users] QMMM installation with Cmake

[Esteban Vohringer-Martinez]

Hi,

I would like to report a problem when trying to install gromacs-4.6.1 with cmake together with QMMM orca interface.

My installation command is as follows:
CMAKE_INCLUDE_PATH=/opt/fftw/include CMAKE_LIBRARY_PATH=/opt/fftw/lib cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gmx-4.6.1_qmmm_orca -DGMX_QMMM_PROGRAM=ORCA -DGMX_PREFER_STATIC_LIBS=ON

Although the GMX_QMMM_PROGRAM variable is properly set in CMakeCache.txt as "GMX_QMMM_PROGRAM:STRING=ORCA" it is not defined in src/config.h.

I defined it by hand adding "#define GMX_QMMM_ORCA" in src/config.h. Everything is installed properly now and running.

Maybe there is a way to correct for this in the cmake routine but I have no clue how to do that.

Hope that helps also others who want to install with the same options.

Regards,

Esteban Vöhringer-Martinez
Fac. Cs. Químicas, Universidad de Concepción, Chile