Dear amber users,I am trying to simulate a simple molecule with sander (PM6).the simulation is going well for at least 50000 steps but then I get the following error+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
QMMM: WARNING!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: Job will continue with unconverged SCF. Warning energies
QMMM: and forces for this step will not be accurate.
QMMM: E = -0.1798E+05 DeltaE = 0.6058E-01 DeltaP = 0.3829E-01
QMMM: Smallest DeltaE = 0.1723E-03 DeltaP = 0.1162E-01 Step = 12
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
my input is:
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
900K constant temp QMMM
&cntrl
imin=0,
ntb=0, cut=800,
tempi=900.0, temp0=900.0,
ntt=3, gamma_ln=1.0,ig=-1,
nstlim=100000000, dt=0.0005,
ntpr=500, ntwx=500,
ifqnt=1,
ntc=2, ntf=2,
/
&qmmm
iqmatoms=1,2,3,4,5,6,7,8 ! (all atoms)
qm_theory='PM6', qmcharge=0,
scfconv = 1.0d-08,
errconv = 1.d-01,
tight_p_conv = 0,
qmshake=1,
/
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++Can I trust the next steps and if not how should I solve this ?I appreciate any help in advanceSina
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Received on Sun Jun 16 2019 - 08:30:02 PDT
