[AMBER] QM/MM error in amber 10

From: Mahmoud Soliman <mahmoudelkot.gmail.com>
Date: Sat, 26 Mar 2011 00:21:16 +0200

   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
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