[gmx-users] Gromacs installation to do coupled QMMM with Gaussian (Maryam Kowsar)

[Groenhof, Gerrit]

Hi,

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.

http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian

Best,
Gerrit

Dear all,

How can I compile Gromacs for doing QMM/MM computations with Gaussian ? Is
there a special flag during installation process? I have read the
instructions in
http://www.gromacs.org/Downloads/Installation_Instructions/compiling_QMMM
But it is not a step by step instruction. Your help would be appreciated.

Thank you.
Best