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
&cntrl
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
/
&qmmm
qmmask=':1',
qmcharge=0,
qmtheory=2,
qmshake=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?
Thanks
francesco pietra
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Received on Sun Aug 12 2007 - 06:08:07 PDT
