Dear Jose,
I just installed the 4.5.5. version and the calculation runs ok for me!
But I did change the ORCAINFO file:
First of all you should clean your ORCAINFO file. Remove
!QMMMOpt COPT
and remove
!EnGrad
Otherwise the program might get confused about doing a single point and
gradient calc
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
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 wrote:
> On 11/22/2011 04:02 AM, gmx-users-requ...@gromacs.org wrote:
>>
>> gmx-users@gromacs.org
>>
>> To subscribe or unsubscribe via the World Wide Web, vi
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