[gmx-users] QM/MM method used

Pradip Kumar Biswas p.biswas at csuohio.edu
Wed Aug 2 23:12:05 CEST 2006

Hi Antonio,

 From your mails, your problem is not yet clear. I only understand that 
you are using interface to Gaussian and using Gromos ff.
Is the problem is to create of an appropriate QM system by Gromacs 
interface and it is related to the use of Gromos united atom ff which 
removes the non-polar hydrogens? I don't see any problem with your 
index.ndx and with the size of the QM system. Also, from my 
communication with Gerrit, who developed the Gaussian interface, I 
understood that there should not be any problem with Gaussian interface 
to QM/MM while one is using the Gromos united atom ff. If you can more 
specific about the problem, we can try to solve.


On Aug 2, 2006, at 12:34 PM, Antonio Sergio Kimus Braz wrote:

> Hi
>  QM options used are :
>  QMMM                     = yes
>  QMMM-grps                = QMatoms
>  QMmethod                 = CASSCF
>  QMbasis                  = 3-21G
>  QMMMscheme               = normal
>  QMcharge                 = -1
>  CASelectrons             = 6
>  CASorbitals              = 6
>   SH                       = yes
>  if you desire a can send you my top gro mdp itp index.ndx files
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Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
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