[gmx-users] QM/MM

[Valentin Gogonea]

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 :-)

Valentin

On Thursday, May 23, 2002, at 09:03 AM, Gerrit Groenhof wrote:

>>
>> Hello,
>>
>> in the GROMACS 3.0 article, QMMM implementation is mentionned as a
>> future development. I would like to know if you have any idea of when
>> this will be available ?
>>
>> Thank you for your job,
>> Hagop.
>
> Hopefully there will probably be a preliminary release in one or two
> months. I hope you can wait just a bit longer ;-)
>
> Gerrit
>
>
>
>
>
>>
>> --
>> Hagop Demirdjian
>> Département de Chimie
>> Ecole normale supérieure
>> 24, rue Lhomond
>> F-75231 Paris Cedex 05
>>
>> Tél. 01 44 32 24 10
>>
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