[gmx-users] QM/MM API

[William M. Ames]

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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