On 6/26/13 7:02 AM, DavidPO wrote:
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
QMlevel: CASSCF/STO-3G
/home/timofeev/ORCA/orca/home/timofeev/ORCA/orca...
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:
qm_orca.c
I couldn't found rather information about it.
Please, comment it.
Apparently, some additional input file ($BASENAME.ORCAINFO) is required, and is
supposed to contain ORCA-specific instructions for the calculation. I don't do
QM/MM, so I haven't spent much time looking online for tutorials and such.
Perhaps the information at http://wwwuser.gwdg.de/~ggroenh/qmmm.html is useful.
Note that $BASENAME should be the .tpr prefix and should not include the .tpr
file extension.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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