iqmatoms='.2790-2818, 2581-2587, 1132-1137',
On Fri, Mar 25, 2011 at 6:21 PM, Mahmoud Soliman <mahmoudelkot.gmail.com>wrote:
>
> 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
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 25 2011 - 15:30:02 PDT
