[gmx-users] what' the mean of the new options in mdp file

[Florian Haberl]

hi,

On Wednesday 09 November 2005 08:30, ??? wrote:
> Dear All :
>
> who can tell me the mean of the new options in the mdp file
>
> just like these options! how to use them? or there is a new manual(I havn't
> found)
>
> ; OPTIONS FOR QMMM calculations
> QMMM                     = no
> ; Groups treated Quantum Mechanically
> QMMM-grps                =
> ; QM method
> QMmethod                 =
> ; QMMM scheme
> QMMMscheme               = normal
> ; QM basisset
> QMbasis                  =
> ; QM charge
> QMcharge                 =
> ; QM multiplicity
> QMmult                   =
> ; Surface Hopping
> SH                       =
> ; CAS space options
> CASorbitals              =
> CASelectrons             =
> SAon                     =
> SAoff                    =
> SAsteps                  =
> ; Scale factor for MM charges
> MMChargeScaleFactor      = 1
> ; Optimization of QM subsystem
> bOPT                     =
> bTS                      =
>
>
> thanks alot!
>
> Ryan

I think that this will be the new implementation of qm/mm (also seen on
http://md.chem.rug.nl/~groenhof/qmmm.html ) and it^s still a testing version.

Greetings,

Florian


-- 
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 Florian Haberl                             Universitaet Erlangen/Nuernberg
 Computer-Chemie-Centrum     Naegelsbachstr. 25, D-91052 Erlangen
 
 Mailto: florian.haberl AT chemie.uni-erlangen.de
 
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