[gmx-users] Gromacs installation to do coupled QMMM with Gaussian (Maryam Kowsar)
Groenhof, Gerrit
ggroenh at gwdg.de
Mon Aug 6 11:00:56 CEST 2018
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
More information about the gromacs.org_gmx-users
mailing list