<br><br><div class="gmail_quote">On Wed, Feb 15, 2012 at 9:51 AM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On 2012-02-15 15:35, Shirts, Michael (mrs5pt) wrote:<br>
>> I think it is time to restructure the qmmm, as we will then have 6 interfaces:<br>
>> gaussian, gamess, mopac, molpro orca and molcas.<br>
>><br>
>> But because of the differences between input/outut of these qm programs, this<br>
>> may be complicated.<br>
><br>
> This sounds like something more appropriate for 5.0 than 4.6 . . .<br>
<br>
</div>I felt this coming.<br>
<br>
So I'll probably make a new branch for this, and then do some cleaning<br>
in the qmmm interface as well.<br>
<br>
It's probably better to base it off the master branch then, I assume?<br></blockquote><div><br></div><div>I would think that any restructuring in the master branch should use a C++ class approach. E.g. in this case having one QM base class and a subclass for each of the QM interfaces might be a good approach.</div>
<div><br></div><div>If you restructure the current C approach than this would be double effort if someone else than needs to redo it to move it to C++.</div><div><br></div><div>Roland</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im HOEnZb"><br>
><br>
> Best,<br>
> ~~~~~~~~~~~~<br>
> Michael Shirts<br>
> Assistant Professor<br>
> Department of Chemical Engineering<br>
> University of Virginia<br>
> <a href="mailto:michael.shirts@virginia.edu">michael.shirts@virginia.edu</a><br>
> <a href="tel:%28434%29-243-1821" value="+14342431821">(434)-243-1821</a><br>
><br>
><br>
><br>
<br>
<br>
--<br>
</div><div class="im HOEnZb">David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205">+46184714205</a>.<br>
<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
</div><div class="HOEnZb"><div class="h5">--<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>