[gmx-users] 2. Re: GROMACS/ORCA QMMM (Jose Tusell)
jrta1981 at gmail.com
Tue Nov 22 15:53:37 CET 2011
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 <ggroenh at gwdg.de> wrote:
> 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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