[gmx-users] QMMM settings

ilona.baldus at bioquant.uni-heidelberg.de ilona.baldus at bioquant.uni-heidelberg.de
Wed Aug 5 11:31:13 CEST 2009

Dear Gerrit,

I am using Gromacs/Gaussian for qmmm-calculations. From the manual I  
could only find the instructions for how to use qmmm the "normal way",  
i.e. fill in the mdp file, but I learned from other Gromacs users that  
adding additional keywords was possible. How? Where do I put them?
Is there any documentation available on what the standard settings  
are? i.e. every default qm step is a single-point calculation, right?  
Is a zero point calculation included yet? If not, how can I change  
from SP to frequency calculation?

Best wishes and thanks in advance, Ilona

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