[gmx-users] Re: gmx-users Digest, Vol 64, Issue 17

[ilona.baldus at bioquant.uni-heidelberg.de]

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 <ggroenh at gwdg.de>:

> 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 (ilona.baldus at bioquant.uni-heidelberg.de)
>>
>>
>>
>> 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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>>
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>> End of gmx-users Digest, Vol 64, Issue 17
>> *****************************************
>>
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Ilona Baldus
MPI Stuttgart
INF 276
69120 Heidelberg
Tel.: 06221-5451268