Hi Amber experts,
I am running QM/MM for ligand-enzyme complex but I keep getting the
following error. The input job is also shown below.. Any help would be
appreciated
Bad data for namelist object iqmatoms
Bad data for namelist object iqmatoms
Bad data for namelist object iqmatoms
Cannot match namelist object name ’pm3’,
qmcut
namelist read: missplaced = sign
Cannot match namelist object name .0,
Job input
=======
QM/MM free equilibration NPT
&cntrl
imin = 0,
irest = 0,
ntx = 7,
ntb = 2,
pres0 = 1.0,
ntp = 1,
taup = 2,
cut = 10,
ntr =0,
tempi = 300.0, temp0 = 300.0,
ntc=2,
ntf=2,
ntr = 0,
ntt = 3,
gamma_ln = 1.0,
nstlim =50000, dt = 0.002,
ntpr = 500, ntwx = 500, ntwr = 500, ntwe = 500,
ifqnt=1,
/
&qmmm
iqmatoms='2790-2818, 2581-2587, 1132-1137',
qmcharge=-1,
qm_theory=’PM3’,
qmcut=8.0,
/
Thanks
Mahmoud
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Received on Fri Mar 25 2011 - 15:30:02 PDT
