[gmx-developers] Need help to get the last parts of gromacs/gamess-uk interface to work

Ake Sandgren ake.sandgren at hpc2n.umu.se
Tue Dec 8 23:02:11 CET 2009

On Fri, 2009-12-04 at 13:44 +0100, Gerrit Groenhof wrote:
> >From the output you need the energy, and gradients on MM and gradients
> on QM atoms.
> After reading, you need to store these in rvecs QMgrad[],rvec MMgrad[].
> Back in calculate_QMMM, these gradient are then used to update the forces.
> Hope this helps.
> Gerrit

Yes, that and reading the qm_gaussian with that in mind.
I know think i have that nailed down.

But, in qm_gaussian it says that it only updates the QM coordinates

but the Huub code for gamess talks about QM coordinates being updated
under the following condition
if (qm->bTS || !qm->bOPT)

Is the latter wrong or whats going on here?

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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