[gmx-developers] Missing things in copy_QMrec?

[Åke Sandgren]

Hi!

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.

-- 
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