[gmx-users] Dftb as qmmm method with gromacs

Padmani Sandhu padmanisandhu09 at gmail.com
Thu Oct 8 06:21:41 CEST 2015

Hello all,

I want to use dftb as a qmmm method with gromacs as explained in a recent
research article "
http://onlinelibrary.wiley.com/doi/10.1002/jcc.24029/abstract". When I am
trying to compile gromacs-5.0 with dftb using flag " *-DGMX_QMMM_DFTB*",
the cmake .. command is terminating with the following error:

Parse error in command line argument: -DGMX_QMMM_DFTB
Should be: VAR:type=value
CMake Error: No cmake script provided.
CMake Error: Problem processing arguments. Aborting.

I have followed all the instructions provided in the manual at website "

Please help..!!!

With regards,


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