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<font size="-1">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. <br>
<br>
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).<br>
</font>
<div class="moz-signature">-- <br>
<tt>
<pre> William M. Ames
=======================
Graduate Fellow
University of Iowa
Chemistry Department
Iowa City, IA 52242
Larsen Group: 177 CB
<a class="moz-txt-link-abbreviated" href="mailto:william-ames@uiowa.edu">william-ames@uiowa.edu</a>
(319) 335-0512
=======================
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</tt>
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