[gmx-users] QMMM interface

Gerrit Groenhof g.groenhof at rug.nl
Fri Sep 29 00:37:50 CEST 2006

It does not exist, but since gmx is open source, I suggest you give it 
a try. I suppose the input/output is similar to gamess-uk? In that 
case, have a look at  mdlib/qmmm.c and gamess.c. Contact me off list at 
ggroenh<>gwdg.de if you need more help.


On Sep 28, 2006, at 3:01 PM, pedros at ufp.pt wrote:

> Dear Gromacs users,
> I have been using Pcgamess for QM calculations, which is a very fast 
> (and free) program, and has some QMMM capabilities(but a size limit of 
> about 1000 atoms ). I just found out that Gromacs now has QMMM 
> capabilities with CPMD, Gaussian and Gamess(UK). Does any one know 
> whether a Gromacs-PcGamess QMMM interface is planned? It would be 
> great for those of us with small research budgets, and who cannot 
> afford the comercial QM codes.
> Pedro
> ----------------------------------------------------------------
> Enviado por https://webmail.ufp.pt
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