[gmx-developers] Fluctuating charge code, Q-Chem interface, force matching.

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Mon Nov 5 03:56:01 CET 2012

Hi, Lee-Ping-

> 2) A QM/MM interface with Q-Chem, mainly following the existing QM/MM
> interface with Gaussian.

I believe you should coordinate with Gerrit Groenhof (ggroenh at gwdg.de) on
this feature. Seems like an obvious inclusion, though I'm not in charge of
that part! :)

> 1) A fluctuating charge code following the work of Steve Rick and Bruce Berne,
> with further improvements following the work of Jiahao Chen and Todd Martinez.
> 3) Energy and force matching code for force field optimization.  This consists
> mainly of adding analytic first and second parametric derivatives for the
> energy and force terms into the low-level subroutines that compute the force
> field contributions.

I'd be interested to hear responses to this.  I think #1 would be nice to
have, but I'd love to hear other thoughts.

For #3, I wonder what the general applicability would be for other groups,
and whether maintaining this functionality along with the rest of the code
would be worth doing.  More opinions on this would be useful as well.

In general, all additions will have to be compatible with the master
repository in git - that's the code target to aim for for contributions.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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