[gmx-users] 2. Re: GROMACS/ORCA QMMM (Jose Tusell)
cri at thch.uni-bonn.de
Tue Nov 22 16:06:54 CET 2011
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?
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<ggroenh at gwdg.de> wrote:
>> On 11/22/2011 04:02 AM, gmx-users-request at gromacs.org wrote:
>>> gmx-users at gromacs.org
>>> To subscribe or unsubscribe via the World Wide Web, visit
>> 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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