In God We Trust
Hello gmx users
I want to do QM/MM with gromacs and mopac7.I compiled them and always work
with gromacs QM/MM.In a new job when I run mdrun ,I receive this massage :
QM/MM calculation requested.
Layer 0
nr of QM atoms 44
QMlevel: PM3/STO-3G
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 70
keywords are: PRECISE GEO-OK CHARGE=-2 GRAD MMOK ANALYT PM3
Back Off! I just backed up sp.edr to ./#sp.edr.1#
Steepest Descents:
Tolerance (Fmax) = 1.00000e+00
Number of steps = 1000
counting the number of NH-C=O groups
start: end of file
apparent state: unit 2 (unnamed)
last format: list io
lately reading sequential unformatted external IO
Aborted mdrun -s sp.tpr -o sp.trr -c n1.gro -g sp.log -e sp.edr -n n.ndx
I will thank if someone tell me what happened in this time.
Many thanks in advance for your help and your reply.
Sincerely yours
Karim Mahnam
Institute of Biochemistry and Biophysics (IBB)
Tehran University
P.O.box 13145-1384
Tehran
Iran
http://www.ibb.ut.ac.ir/
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