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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Received on Wed Nov 17 1999 - 03:42:05 PST
