[ase-users] QMMM and gromacs.py io module

[Marcin Dulak]

Hi,

On 10/17/2014 04:19 PM, Eric Smoll wrote:
> Hello ASE users,
>
> I am interested in using your software to run a MOPAC2012 / GROMACS 
> QMMM simulation. I would prefer to provide my own topology file and my 
> own .gro file. It is not yet clear if the code will support this type 
> of submission so there may be some additional programming required. 
> Does anyone have any input on how I should proceed?
i don't think the gromacs interface is usable now.
At least we have no working tests, please see
https://trac.fysik.dtu.dk/projects/ase/ticket/91

Best regards,

Marcin
>
> Also, does ase_qmmm_manyqm.py support the use of itp files in the 
> topology?
>
> Best,
> Eric
>
>
>
>
>
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