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

[Gerrit Groenhof]

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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> End of gmx-users Digest, Vol 64, Issue 17
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