[gmx-developers] Missing things in copy_QMrec?

Ake Sandgren ake.sandgren at hpc2n.umu.se
Fri Dec 11 08:53:33 CET 2009

On Fri, 2009-12-11 at 08:33 +0100, Gerrit Groenhof wrote:
> Åke Sandgren wrote:
> Hi, I think these options (optimizing and optimizing the transition
> state) are obsolete. I have trial-and-errored with that a long time ago,
> but the results were never satisfactory.
> To avoid furhter confusion, and possibly undocumented crashes I am
> thinking of removing them. I think that  bTS is always false in qmcopy.

I just ran a test case with and without bOPT which gave quite different
results (due to generated input params to gamess). Without bOPT it
failed to converge in gamess, with bOPT it managed to converge.

I'm not 100% sure that that was the real reason (since i'm doing too
many things at the same time) but it's likely at least.

Anyhow, I'm cleaning up all the patches all the patches i have for both
gamess-uk and gromacs and will send them hopefully later today.

Should i send the gromacs ones to gmx-dev or is there a better place.
The gromacs ones are mostly the qm_gamess.c from Huub with my changes.

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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