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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 [EMAIL PROTECTED] (319) 335-0512 =======================   |
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