[gmx-developers] Q-Chem interface for GROMACS?

[Gerrit Groenhof]

Lee-Ping Wang wrote:
> Hi everyone,
>
> I've been considering the possibility of writing a QMMM interface
> between GROMACS and Q-Chem.  I'm somewhat familiar with certain parts of
> the GROMACS code (namely, the bonded and nonbonded interaction parts)
> and I've hacked it a little bit for our research.  For my experience
> level, how long would it take to code up something that works?  How long
> would the development process take?
>   
Writing an interface is not hard. If you know the input format of qchem, 
and how the output is structured, the easiest solution is to base it on 
the gaussian interface code, which communicates with the gaussian binary 
via file s. Thus, input is written, guassian performed, and output 
written. The code is in place to translate the QM/MM forces etc. into 
the gromacs arrays. See qmmm.c for hints and examples.

If you want to call the qchem functions directly, have a look at the 
interfaces in qm_gamess.c and qm_mopac.c.

Best,

Gerrit


> - Lee-Ping Wang
>
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