[gmx-users] Gaussian/GROMACS (? ?)

[Groenhof, Gerrit]

To enable QM/MM with Gaussian compile gromacs with GMX_QMMM_PROGRAM:STRING=gaussian
If you have compiled already you can change that in you CMakeCache.text for example and recompile.

After that you can use the gau script. You need to set $GMX_QM_GAUSS_DIR to the location of that script and 

GMX_QM_GAUSS_EXE to the script. Finally, use the group cutoff scheme in 5.1.2. 

Gerrit





I am wondering who happened to have the experience to compile GROMACS with Gaussian09 so that Hybrid QM/MM could be achieved. I have read and downloaded the 'gau' script, but I am not sure if I would compile GROMACS with QMMM firstly. Would anyone give me some guide? I am using GROMACS 5.1.2. Thanks!



Zhuo


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