Dear Gerrit,
On the website below you state all basissets were available. I tried
to use 6-311G* and got an error message stating 6-311G* wasn't
available. Have you implemented in the meantime? Or is there any extra
installation package required?
I use gromacs-4.0.5
My question about Frequency calculation was aiming at the necessity of
calculating the Zero-Point energy. I thought I needed it for getting
the right energies, since Single Point Calculations only consider the
absolute minimum, don't they?
Best wishes, Ilona
Quoting Gerrit Groenhof <[email protected]>:
THere is documentation available in the manual and at
wwwuser.gwdg.de/~ggroenh/qmmm.html
If you need a SP computation, do a zero-step MD run: nsteps=0
Frequencies can only be computed numerically I think, but I never tried
this.
Best,
Gerrit
7. QMMM settings ([email protected])
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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Ilona Baldus
MPI Stuttgart
INF 276
69120 Heidelberg
Tel.: 06221-5451268
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