AMBER Archive (2002)

Subject: Re: sorry!!!!maybe another stupid question

From: Pratul Agarwal (pratulka_at_rocketmail.com)
Date: Wed Aug 28 2002 - 20:45:28 CDT

You are using ntr=1, this means you are applying restraints. You need
to specify a group at the end of input file.

--- Vlad Cojocaru <Vlad.Cojocaru_at_mpi-bpc.mpg.de> wrote:
> Hi! Thanks for the replies at the previous question. The thing is
> that
> i am trying to make this script run tonight and I am loosing my
> patience:))
> I made all the modification (of course istep1 instead of istep and I
> inserted an &rst at the end but now here is the script and the new
> error
> message. I might have missed something again.
> Sorry if I am too boring with this now.
>
>
> &cntrl
>
> nmropt = 1,
> ntx = 7, irest = 1, ntrx = 1, ntxo = 1,
> ntpr = 50, ntwx = 100, ntwv = 0, ntwe = 0,
>
> ntf = 2, ntb = 2,
> cut = 9.0, nsnb = 10,
>
> ibelly = 0, ntr = 1,
>
> nstlim = 15000,
> nscm = 0,
> t = 0.0, dt = 0.001,
>
> tempi = 300.0,
> ig = 71277, heat = 0.0,
> ntt = 1,
>
> ntp = 1, pres0 = 1.0,
>
> ntc = 2, tol = 0.00001,
> vlimit=15,
>
> &end
>
> &wt
> type='TEMP0', istep1=0, istep2=1000,
> value1=300.0, value2=350.0,
> &end
> &wt
> type='TEMP0', istep1=1001, istep2=3000,
> value1=350.0, value2=350.0,
> &end
> &wt
> type='TEMP0', istep1=3001, istep2=15000,
> value1=350.0, value2=300.0,
> &end
>
> &wt
> type='TAUTP', istep1=0, istep2=3000,
> value1=0.2, value2=0.2,
> &end
>
> &wt
> type='TAUTP', istep1=3001, istep2=11000,
> value1=4.0, value2=2.0,
> &end
>
> &wt
> type='TAUTP', istep1=11001, istep2=13000,
> value1=1.0, value2=1.0,
> &end
>
> &wt
> type='TAUTP', istep1=13001, istep2=14000,
> value1=0.5, value2=0.5,
> &end
>
> &wt
> type='TAUTP', istep1=14001, istep2=15000,
> value1=0.05, value2=0.05,
> &end
>
> &wt
> type='END',
> &end
> &rst
> iat=0,
> &end
>
>
> ERROR:
> fmt: end of file
> apparent state: unit 5 named sander_350.in
> last format: (20A4)
> lately reading sequential formatted external IO
> Abort
>
> --
> Vlad Cojocaru
> Max Planck Institut for Biophysical Chemistry
> Deparment: 060
> Am Fassberg 11, 37077 Goettingen, Germany
> tel: ++49-551-201.1389
> e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
>
>
>

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