v.gogonea at csuohio.edu
Wed Jul 31 23:49:40 CEST 2002
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 :-)
On Thursday, May 23, 2002, at 09:03 AM, Gerrit Groenhof wrote:
>> 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,
> Hopefully there will probably be a preliminary release in one or two
> months. I hope you can wait just a bit longer ;-)
>> 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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