[gmx-users] Gromacs/Orca coordinates error

chjim joni.mujika at ehu.es
Wed Jul 18 12:20:19 CEST 2012

Dear gmx users,

I am running a QM/MM optimization using the interface with Orca and the
bOPT=Yes option. I departed from a snapshot taken from a MM molecular
dynamics simulation. The calculation starts running well, and the QM part
converges successfully after 29 optimization cycles. However, at this point,
and after printing "OPTIMIZATION RUN DONE" in the Orca output, I get the
next error:

 Error: number expected in COORDS/FirstCoordinate ATOM-NO 2

And looking at the Orca input, I see that the coordinates of some atoms are
not properly printed out and instead "nan" is written. So, I do not if the
error is due to a bad initial geometry (but then I expect a converge error)
or there is something I am missing. Any help will be appreciated.


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