[AMBER] SCF convergence failed during QMMM

From: Muthukumaran R <kumaran.bicpu.edu.in>
Date: Tue, 5 Aug 2014 21:53:55 +0530

Dear amber users,
 I am running QMMM module implemented in AMBER 12. Here is my md.in file.

  cut=10, ntb=2, ntp=1, taup=1.0,
  ntpr=50, ntwx=50,
  ntt=3, gamma_ln=2.0,

After running simulation for 50ps, while extending it to further time
period ends in following error..

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 = -0.1349E+08 DeltaE = -0.2833E+05 DeltaP = 0.1770E+01
QMMM: Smallest DeltaE = 0.2069E+03 DeltaP = 0.1570E+01 Step = 73

How to solve this error??

Thanks in advance..
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Received on Tue Aug 05 2014 - 09:30:02 PDT
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