AMBER: Failure to SCF convergence

From: Francesco Pietra <>
Date: Sat, 11 Aug 2007 09:56:53 -0700 (PDT)

While carrying out a AM1 QM-MM md2 procedure (restarting from previous md1.out)
I noticed casually from tail -f that after 1000 steps (precisely at step 291)
SCF was not reached at the tolerances specified. Procedure continues with
warning about energy reliability. Input:

300K constant temp QMMMMD
  imin=0, ntb=1
  cut=8.0, ntc=2, ntf=2,
  tempi=300.0, temp0=300.0,
  ntt=3, gamma_ln=1.0,
  nstlim=20000, dt=0.002,
  ntpr=100, ntwx=100,ifqnt=1
  qm_ewald=1, qm_pme=1

md1.out did not reveal problems in the final summary. Are such problems with
SCF convergence reported in the final part of md.out?


francesco pietra

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Received on Sun Aug 12 2007 - 06:08:07 PDT
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