On Fri, Nov 20, 2009, balaji nagarajan wrote:
> the input file I gave is
>
>
> &cntrl
> imin=0,
> ntc=2,
> ntf=2,
> cut=12.0,
> igb=2,
> saltcon=0.2,
> gbsa=1,
> intdiel=1.0,
> extdiel=78.5,
> ntpr=50,
> nstlim=10000,
> dt=0.002,
> ntt=1,
> tempi=0,
> temp0=300,
> tautp=1.0,
> ntx=1,
> irest=0,
> ntb=0,
> nscm=1000,
> ntr=1
>
> /
>
> kepp all atom restrained
>
> 1.0
>
> RES 1 80
>
> END
> END
You can't have blank lines in the input file after the end of the namelist.
The program thinks the title is blank, and tries to interpret "kepp" (start
of the second line) as the force constant.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Nov 20 2009 - 07:00:05 PST
