AMBER Archive (2009)

Subject: [AMBER] input file

From: Mag. Thomas Taylor (thomas.taylor_at_univie.ac.at)
Date: Thu Sep 10 2009 - 05:48:06 CDT

Dear AMBER users,

My input file does not work, because of an error in the &ctrl namelist, but I
cannot figure out where the problem lies exactly (the error message sure is not
really helpful either).

Please find my output below and point out any mistakes.

Thanks,
Thomas

          -------------------------------------------------------
          Amber 10 SANDER 2008
          -------------------------------------------------------

| Run on 09/10/2009 at 12:43:11
  [-O]verwriting output

File Assignments:
| MDIN: emim_trif_50.start
| MDOUT: /scratch/anubis/amber/emim_trif_50/out/emim_trif_50-1.out
|INPCRD: emim_trif_50.inpcrd
| PARM: emim_trif_50.prmtop
|RESTRT: /scratch/anubis/amber/emim_trif_50/rst/emim_trif_50-1.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: /scratch/anubis/amber/emim_trif_50/dcd/emim_trif_50-1.mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip

|INPTRA: inptraj
|

 Here is the input file:

EMIM TRIF 50: 100ps slice
 &cntrl
  imin = 0,
  irest = 0,
  ntx = 1,
  ntb = 1,
  iwrap = 1,
  cut = 10.0,
  skinnb = 4.0,
  ipol = 0,
  ntpr = 1000,
  ntwr = 0,
  ntc = 2,
  ntf = 2,
  ntt = 3,
  gamma_ln = 1.0,
  tempi = 300.0,
  temp0 = 300.0,
  dt = 0.002,
  nstlim = 50000,
  nscm = 5000,
  ntwx = 50,
  ntwv = 0,
  ioutfm = 1
 /
 error in reading namelist cntrl

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