Dear Jose,
Also our calculations using bOpt with ORCA are fine.
ORCA does not give the coordinates in nm, but in Angstrom.
Which version of gromacs are you using?
Christoph
On 11/22/2011 03:53 PM, Jose Tusell wrote:
When GROMACS takes care of the optimization this doesn't happen.
Jose R Tusell
On Tue, Nov 22, 2011 at 12:35 AM, Gerrit Groenhof<ggro...@gwdg.de> wrote:
On 11/22/2011 04:02 AM, gmx-users-requ...@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?
Gerrit
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