[gmx-users] About the QM/MM MD of Gromacs
lujb15 at mails.tsinghua.edu.cn
Thu Sep 8 10:48:23 CEST 2016
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?
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