[gmx-users] 2. Re: GROMACS/ORCA QMMM (Jose Tusell)

Gerrit Groenhof ggroenh at gwdg.de
Tue Nov 22 08:35:14 CET 2011

  On 11/22/2011 04:02 AM, gmx-users-request at gromacs.org wrote:
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  2. Re: GROMACS/ORCA QMMM (Jose Tusell)

Does anyone know what is going on with the coordinates of the QM
region?  Why are they not converted to the correct units?  Could
anyone point me to the error?

I have not experienced this myself. The only thing I can think of is that ORCA returns the atom coordinates in nm?
Does this happen also when you let Gromacs take care of the optimization?


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