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<BR>In God We Trust<BR>Hello GMX users <BR>I want to do QM/MM by Gromacs and
mopac7.I installed Gromacs and mopac7.I am using ffoplsaa. grompp make
tpr ,but when I run mdrun it says:
<DIV>Back Off! I just backed up a.log to ./#a.log.5#<BR>Reading file a4.tpr,
VERSION 3.3 (single precision)<BR>QM/MM calculation requested.<BR>Layer 0<BR>
nr of QM atoms 147<BR>QMlevel: PM3/STO-3G</DIV>
<DIV> </DIV>
<DIV> MAXIMUM
NUMBER OF ATOMIC ORBITALS EXCEEDED<BR>
MAXIMUM ALLOWED
= 200<BR>keywords are: PRECISE GEO-OK CHARGE=0 GRAD MMOK ANALYT PM3</DIV>
<DIV><BR>Back Off! I just backed up a.edr to ./#a.edr.5#<BR>Steepest
Descents:<BR> Tolerance (Fmax) =
1.00000e+02<BR> Number of steps
= 1000<BR> counting the
number of NH-C=O groups<BR><STRONG>MPI process rank 0 (n0, p18041) caught a
SIGSEGV</STRONG>.</DIV>
<DIV><BR>and here is the end of my md.log file </DIV>
<DIV>Initializing LINear Constraint Solver<BR> number of constraints
is 6<BR> average number of constraints coupled to one constraint is
0.0</DIV>
<DIV>Steepest Descents:<BR> Tolerance (Fmax) =
1.00000e+02<BR> Number of steps
= 1000<BR> Rel.
Constraint Deviation: Max between
atoms RMS<BR>
Before LINCS
0.098311 1707 1710 0.093123<BR>
After
LINCS 0.000003
1684 1687 0.000001</DIV>
<DIV>Going to use C-settle (1267 waters)<BR>wo = 0.333333, wh =0.333333,
wohh = 3, rc = 0.08165, ra = 0.0384897<BR>rb = 0.0192449, rc2 = 0.1633, rone
= 1, dHH = 0.1633, dOH = 0.1<BR>Grid: 9 x 9 x 6 cells<BR>Configuring
nonbonded kernels...<BR>Testing AMD 3DNow support... not present.<BR>Testing
ia32 SSE support... present.</DIV>
<DIV> </DIV>
<DIV>I do not have any idea why this is happening?.May I ask you what does
it means?<BR>Any help will be greatly appreciated<BR> <BR>Karim
Mahnam<BR>Institute of Biochemistry and Biophysics
(IBB)<BR>Tehran University <BR>P.O.box 13145-1384<BR>Tehran <BR>Iran <BR>
http://www.ibb.ut.ac.ir/<BR></DIV>
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