AMBER Archive (1999)

Subject: optimizing link atoms in roar

From: Jenny Viklund (jenny_viklund_at_yahoo.com)
Date: Wed Nov 17 1999 - 05:42:05 CST

Hello,

I'm trying to rum QM/MM within Roar, but I get this
error message:

"Link atoms MUST be optimized before MD run"

How do I optimize the link atoms? (The inputfile is
attached.)

Thank you,

Jenny Viklund
MMM test

 &cntrl
  NTORP=2, NCHAIN=2, MTSTAT(1)=3, MTSTAT(2)=3,
  NHCPAR=0, NTT=5,
  NTF=3, CUT=10.0,
  SCEE=1.2,
  IMIN=0, MAXCYC=80, NCYC=20,
  DRMS=0.050000,
  NRUN=1, NSTLIM=80, INIT=3,
  NTB=0, IFTRES=1,
  NTC=2,
  IBELLY=0, NTR=0,
  IG=71277,
  NTPR=10, NTWX=100, NTWE=100,
  NTWVM=0,
  IFQT=1, NQT=5,
  NEQUIL=10,
 &end
 5 6 10 11 12

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