[gmx-developers] Missing things in copy_QMrec?

Ake Sandgren ake.sandgren at hpc2n.umu.se
Fri Dec 11 10:05:15 CET 2009

On Fri, 2009-12-11 at 09:39 +0100, Gerrit Groenhof wrote:
> I have not seen this interface. The way I set it up for gaussian (but it might be broken), was that gromacs passes coordinates charges and LJ parameters to gaussian. The MM atoms are then kept at ther positions, while the QM atoms optimize. The QM/MM interaction was thus done in gaussian. I don't know about the latest gamess version, but for a simulatanous MM optimization, the complete MM machinery needs to be implemented in the qm program, which I was too much work at the time.
> Also, more philosophically maybe, one (or at least I) can argue how useful mimizations are for protein systems.

Since my understanding of this is fairly limited still I will pester you
with more questions.

What exactly do you mean with "while the QM atoms optimize"? Geometry
wise or what?
And what are the LJ parameters (the c6/c12 values?) and what are they
used for (in gaussian)?

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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