[gmx-users] Re: QM/MM simulations

DavidPO tvi at crys.ras.ru
Wed Jun 26 13:02:34 CEST 2013

Thank you!

It's work. But another problem has appeared. 
Apparently this is some error associated with ORCA connecting:

Back Off! I just backed up md.log to ./#md.log.5#
Reading file topol.tpr, VERSION 4.6 (single precision)
Using 1 MPI thread
QM/MM calculation requested.
Layer 0
nr of QM atoms 30

orca initialised...

Back Off! I just backed up traj.trr to ./#traj.trr.4#

Back Off! I just backed up traj.xtc to ./#traj.xtc.4#

Back Off! I just backed up ener.edr to ./#ener.edr.4#
starting mdrun 'GRowing Old MAkes el Chrono Sweat in water'
2000 steps,      1.0 ps.
No information on the calculation given in <topol.tpr.ORCAINFO>

Source code file: /home/timofeev/GROMACS/gromacs-4.6/src/mdlib/qm_orca.c,
line: 161

Routine should not have been called:

I couldn't found rather information about it.
Please, comment it.


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