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AMBER Archive (2009)Subject: [AMBER] error reading namelist cntrl
From: Shaikh Abdul R S Ramaju (smasarsr_at_nus.edu.sg)
Dear Amber Users,
I am doing QMMM minimization. I am getting following error "error in
Please let me know what is wrong in my input file.
initial minimisation prior to QMMD
&cntrl
imin=1, maxcyc=1000, ncyc=100,
ntb=1, ntc=2, ntf=2,
cut=8.0,
ifgnt=1
/
&qmmm
qmmask=':1-20',
qmcharge=0,
qmtheory='DFTB',
dftb_disper=1,
dftb_chg=0,
qmshake=1,
qm_ewald=1, qm_pme=1,
/
Thanks
Abdul Rajjak
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