[AMBER] How do I know if QM is working in sander.MPI?

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From: yunshi11 . <yunshi09.gmail.com>
Date: Wed, 20 Nov 2013 19:23:11 -0800

Hi everyone,

I tried to do minimization with a residue treated by QM, and my input
parameters:

QM initial min
&cntrl
  imin=1, maxcyc=400, ncyc=200,
  cut=10, ntb=1, igb=0,
  ntc=2, ntf=2
/
&qmmm
  qmmask=':388',
  qmcharge=-1.0592,
  qmtheory=DFTB,
  qmshake=1,
  qm_ewald=1, qm_pme=1
/

But I cannot tell any difference from the .out file, so I wonder how do I
know if sander.MPI does not ignore the entire &qmmm namelist?

Best,
Yun
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Received on Wed Nov 20 2013 - 19:30:02 PST