Le lun 21/07/2003 à 16:16, Haizhen Zhong a écrit :
Try to remove ntwxm, it i recall correctly, it is not more available on
sander for amber6. (It is a bug, because it is declared as still in use
in the manual)
Stef
> Hi there, I'm setting up a .in file for running sander with PME for an
> octahedral water box for a sodium-neutralized Zinc containing protein
> system. The input file is as follow,
> "
> &cntrl
> imin=0,
> ntx=7,
> scee=1.2,
> ntb=2,
> ntc=2,
> ntpr=50,
> dielc=1,
> irest=1,
> tempi=300.0,
> ntt=1,
> temp0=300.0,
> tautp=0.2,
> ntp=1,
> ntf=2,
> nstlim=200000,
> ntwe=50,
> ntwx=50,
> dt=.001,
> ndfmin=6,
> jfastw=0,
> cut=12.0,
> ntwr=50,
> ntwv=0,
> ntwxm=0,
> ntwem=0,
> vlimit=20,
> ibelly=0,
> &end
> &ewald
> nfft1=90,nfft2=90,nfft3=80,order=5,dsum_tol=0.00005,
> &end
> END
> END
> "
>
> and the error message in log file is like this,
> "namelist read: variable not in namelist
> apparent state: unit 5 named VanX_0_MD300_300_all.in
> last format: list io
> lately reading sequential formatted external IO
> Abort (core dumped)
> /users/zhongh:Permission denied. "
>
> Can anyone tell me what's wrong in the input file. I've checked it several
> times and I can not find where the errors are. By the way, can anyone give
> me some references on using PME for an octahedral system for
> metalloprotein (like zinc-containing protein)?
>
> Thank you very much!
>
> Haizhen
>
>
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--
Teletchéa Stéphane <steletch.biomedicale.univ-paris5.fr>
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Received on Mon Jul 21 2003 - 17:53:01 PDT
