[gmx-developers] Missing things in copy_QMrec?
ggroenh at gwdg.de
Fri Dec 11 08:33:51 CET 2009
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.
> In copy_QMrec (gromacs 4.0.5) it copies bOPT but not bTS to qmcopy but
> still uses qmcopy->bTS in an if-stmt further down which then will be
> used uninitialized.
> Also in the first loop over qmcopy->nrQMatoms where it copies
> shiftQM, indexQM and atomicnumberQM, shouldn't xQM be copied too? It is
> snew:ed right before.
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