[gmx-users] About the QM/MM MD of Gromacs (???)

Groenhof, Gerrit ggroenh at gwdg.de
Thu Sep 8 15:05:44 CEST 2016


Orca with gromacs >= 5 has not been tested and there are some indications that it is broken (redmine issue 1934).

QM/MM with Gaussian is working, as long as you use a group based cut-offs and run mdrun on a single thread (-nt 1).

I therefore recommend to use gaussian (with the gau script at http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian no source code of Gaussian is required), or stick to an older version of gromacs that supports ORCA.



Dear all:
    I want to do the QM/MM MD calculation by gromacs. ORCA is my QM program for QM/MM calculation. But how can I configure this option by cmake?
    For older version of gromacs, we just need to run the command:
    ./configure --with-qmmm-orca --without-qmmm-gaussian
    But for newer version of gromacs, we can only use the cmake to configure this option. Then how can I do? What is the command?
    Thank you!
    Best wishes,

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