AMBER Archive (2009)

Subject: Re: [AMBER] input file

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Sep 10 2009 - 06:03:17 CDT

the best way to troubleshoot input errors in cases like this is to delete
one line at a time until it works.

On Thu, Sep 10, 2009 at 6:48 AM, Mag. Thomas Taylor <
thomas.taylor_at_univie.ac.at> wrote:

> 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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