[gmx-users] QM/MM simulations

[Iamkaant]

So, I'v made a little test run based on slightly modified  tutorial
<http://wwwuser.gwdg.de/~ggroenh/EMBO2004/html/qmmmvacuum.html#top>  files.
As far as I can judge, mdrun operates properly, ORCA is called and also
works OK.
Here is zipped working directory.  3.ZIP
<http://gromacs.5086.x6.nabble.com/file/n5016133/3.ZIP>  
One thing that bothers me is sluggishness of ORCA optimization steps -- they
took probably 99.9% of wall-time. Earlier I'v made optimizations by this
instance of ORCA and they went very fast, so the issue may be in the input
parameters. But since I'm not very familiar with it, I can't say what slows
down calculation for system of less than 30 atoms at RHF/3-21G level.
Probably you know that.
Thanks for your help.

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