[gmx-users] QM/MM API

Lars.Schaefer at mpi-bpc.mpg.de Lars.Schaefer at mpi-bpc.mpg.de
Fri Feb 16 22:46:36 CET 2007

Hi William,
did you look at Gerrits homepage
you can further check out qmmm.c qm_gaussian.c in src/mdlib

> I was wondering about the QM/MM implementation in GROMACS.  I want to
> use the QM program ORCA by Dr. Neese, but there is little documentation
> about how GROMACS interfaces with the selected (supported) QM
> program(s). I read somewhere there was an API for this but have not
> found any more info.  If anyone could point me in the right direction so
> I can try to edit the source for my needs that would be great.
> P.S. I need to use ORCA to do EPR parameter calculations, which the
> supported QM programs are not able to do (at the level I need to).
> --
>    William M. Ames
> =======================
>    Graduate Fellow
>   University of Iowa
>  Chemistry Department
>  Iowa City, IA  52242
>  Larsen Group: 177 CB
> william-ames at uiowa.edu
>    (319) 335-0512
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