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

鲁俊波 lujb15 at mails.tsinghua.edu.cn
Thu Sep 8 10:51:21 CEST 2016

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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