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,
Junbo
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