Hi Antonio,
scee and scnb have been removed from the input file (and relegated to the
prmtop file). The default value (if none is specified in the prmtop file)
is scnb=2.0 and scee=1.2 (which is what your input file has). If you remove
those 2 values from the input file, this error should go away.
HTH,
Jason
On Sat, Jun 25, 2011 at 3:14 PM, Antonio Peón López
<antonio.peon.gmail.com>wrote:
> Dear Miss or Mister,
>
> I'm using Amber 11. And I've tried to run an equilibration process.
> Previously I used Amber 8, so I've decided to used the old input file.
> Amber8 is working with this input file, but Amber 11 give me the following
> mistake: error in reading namelist cntrl. Below is my output file. I still
> don't know what is wrong. May you help me to solve this question.
>
> -------------------------------------------------------
> Amber 11 SANDER 2010
> -------------------------------------------------------
>
> | Run on 06/25/2011 at 23:08:08
> [-O]verwriting output
>
> File Assignments:
> | MDIN: min1.in
>
> | MDOUT:
> d2y71_hp72.min1.out
> |INPCRD:
> d2y71_hp72.crd
> | PARM:
> d2y71_hp72.top
> |RESTRT:
> d2y71_hp72.m1.rst
> | REFC:
> refc
> | MDVEL:
> mdvel
> | MDEN:
> mden
> | MDCRD:
> mdcrd
> |MDINFO:
> mdinfo
> | MTMD:
> mtmd
> |INPDIP:
> inpdip
> |RSTDIP:
> rstdip
>
> |INPTRA:
> inptraj
> |
>
> Here is the input file:
>
> #Minimizacion de Hidrogenos de WAT (reorientacion de dipolos): minimizacion
> de
> &cntrl
>
> ntx = 1, ntrx =
> 1,
> ntpr =
> 500,
> ntf = 1, ntb = 2, dielc =
> 1,
> cut = 9.0, nsnb =
> 10,
> scnb = 2.0, scee =
> 1.2,
> ntr =
> 0,
> imin = 1, maxcyc = 99999, ncyc =
> 5000,
> ntmin = 0, dx0 = 0.1, dxm = 0.5, drms =
> 0.0001,
> temp0 = 300.0, tempi = 300.0, ntt =
> 0,
> vlimit = 20.0, ibelly =
> 1,
> ntp = 1, ntc =
> 1,
> &end
>
> &ewald
>
> use_pme=0, vdwmeth=0,
> eedmeth=4,ischrgd=1,
> &end
>
>
>
> FIND
>
> * HW *
> WAT
> SEARCH
>
> RES 444
> 13396
> END
>
> END
>
> error in reading namelist cntrl
>
>
> Thank you for your assistance,
> Antonio
> _______________________________________________
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sat Jun 25 2011 - 18:00:03 PDT
