AMBER Archive (2002)

Subject: Re: question on ouput of sander

From: CUI, Guanglei (cuigl_at_morita.chem.sunysb.edu)
Date: Mon Oct 21 2002 - 13:43:40 CDT

Hi,
    Both ntwx and ntwe have default value 0, which means no output.
    Change them in your input and it should solve the first problem.

On Mon, 21 Oct 2002, Sichun Yang wrote:

> Dear All,
>
> I have a question about my output.
> The input shows below.
> But I can get all the ouput files but the -x sa.crd and -e sa.en.
> Any suggestion?
>
> By the way, I get an error from the mdinfo file
> Ewald error estimate: 0.1000E+01
> What do this mean?
>
> Thank you in advance.
>
>
> MY INPUT:
> cat <<eof >sa.in
> #
> simulated annealing
> #
> &cntrl
> imin=0,nmropt=1,
> irest=0,
> ntpr=500,
> ntb=0, cut=12.0,
> nstlim=15000,
> ntt=1, tempi=0.0, temp0=300.0, vlimit=20,
> &end
> #
> # Simple simulated annealing algorithm:
> #
> &wt type='TEMP0', istep1=0,istep2=1000,value1=10.,
> &wt type='TEMP0', istep1=0,istep2=1000,value1=10.,
> value2=400., &end
> &wt type='TEMP0', istep1=1001, istep2=3000, value1=400.,
> value2=400.0, &end
> &wt type='TEMP0', istep1=3001, istep2=15000, value1=0.,
> value2=0.0, &end
> #
> # Strength of temperature coupling:
> #
> &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
> #
> # "Ramp up" the restraints over the first 3000 steps:
> #
> &wt type='REST', istep1=0,istep2=3000,value1=0.1,
> &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
> #
> # "Ramp up" the restraints over the first 3000 steps:
> #
> &wt type='REST', istep1=0,istep2=3000,value1=0.1,
> value2=1.0, &end
> &wt type='REST', istep1=3001,istep2=15000,value1=1.0,
> value2=1.0, &end
> &wt type='END' &end
> LISTOUT=POUT
> DISANG=dummy
> eof
>
> /sander -O -i sa.in \
> -o sa.out \
> -p prmtop.sh3 \
> -c min1.crd \
> -e sa.en \
> -r restrt.crd \
> -x sa.crd
>
>
> 

-- 
Guanglei Cui
Dept. of Chemistry
SUNY at Stony Brook
Stony Brook, NY 11790