AMBER Archive (2007)

Subject: AMBER: Failure to SCF convergence

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Sat Aug 11 2007 - 11:56:53 CDT

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

       
____________________________________________________________________________________
Need a vacation? Get great deals
to amazing places on Yahoo! Travel.
http://travel.yahoo.com/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu