Hi, Instead of the flag to Cmake you could also manually modify CMakeCache.txt
//QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess, // orca GMX_QMMM_PROGRAM:STRING=dftb best, Gerrit Message: 4 Date: Thu, 8 Oct 2015 09:51:38 +0530 From: Padmani Sandhu <padmanisandh...@gmail.com> To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org> Subject: [gmx-users] Dftb as qmmm method with gromacs Message-ID: <CAKot8D67Duvc8qCzbqpT_GZD0qxX1-y=vu7zdhrbfkshtr-...@mail.gmail.com> Content-Type: text/plain; charset=UTF-8 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 " http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3". Please help..!!! With regards, Padmani -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.