[gmx-users] Gromacs installation to do coupled QMMM with Gaussian (Maryam Kowsar)
ggroenh at gwdg.de
Mon Aug 6 11:00:56 CEST 2018
You need to compile with the QMMM-flag on
GMX_QMMM_PROGRAM = gaussian
of for older versions --with-qmmm-gaussian
After that you can use the script at to run a QM/MM simulations with any version of the Gaussian program.
How can I compile Gromacs for doing QMM/MM computations with Gaussian ? Is
there a special flag during installation process? I have read the
But it is not a step by step instruction. Your help would be appreciated.
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