[gmx-developers] Missing things in copy_QMrec?

Ake Sandgren ake.sandgren at hpc2n.umu.se
Fri Dec 11 09:31:26 CET 2009

On Fri, 2009-12-11 at 09:14 +0100, Gerrit Groenhof wrote:
> Hi Ake,
> That is weird. the options are not supposed to have an effect on the
> routines in qm_gamess.c. The only effect is that MM particles might
> appear that have no charge, which should have no effect on the
> computation of the wavefunction.

Remember that this is the qm_gamess from Huub not the original one.
It generates different gamess input instructions depending on bTS and
bOPT, as does the qm_gaussian.

> The option is meant to let the QM program carryout the optimization of
> the QM subsystem, keeping the MM atoms frozen.

Ok, MM frozen... That does not happen in Huub's qm_gamess i think. It
just optimizes everything (if i didn't misunderstand it completely)

> But the convergence was poor, and I no longer believe this is the right
> way to optimize a structure.
> I am convinced now I shuld remove these options asap.

I really need to take a crash course in this area... 

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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