[gmx-users] QM/MM

[K.A. Feenstra]

Valentin Gogonea wrote:
> 
> Hi Gerrit,
> 
> I would like to ask how do you treat the QM/MM boundary  in
> Gromacs-Gamess interface that you are working at? Are you using link
> atoms or the localized molecular orbitals (LMO) approach used in Gamess.
> I assume that for the MM region you use the Gromacs force field instead
> of effective fragment potentials (EFP).
> 
> When do you think that we will have a version to play with :-)

I think the CVS version of Gromacs has the QM/MM part already 
in it (I'm not sure, though). But just check out the CVS (instructions
are on the website) and see if it is there: run grompp on an
arbitrary set of input files and check mdout.mdp or QM parameters.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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