Hi,
I agree with Prof. Simmerling: looking at the Amber manual, I can find
'idiel' as an input variable for nmode, but *not* for sander.
Now, the problem with Leap will probably get you another error message,
because your prmtop file is probably either missing or wrong.
Gustavo.
> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of backy
> Sent: Wednesday, June 20, 2007 5:09 AM
> To: amber.scripps.edu
> Subject: AMBER: problems in adding ACE and NME group
>
>
> min + md
> &cntrl imin = 1, irest=0, ibelly=1,
> ntx=1, idiel = 0, cut = 8.0, SCEE=1.2,
> ntpr=500, maxcyc=20000, ncyc=8000, drms=0.01
> &end
> Group input for restrained atoms
> 50.0
> RES 1
> RES 151
> END
> END
>
>
>
>
> Finally, here comes the error messages like this:
>
> forrtl: severe (19): invalid reference to variable in
> NAMELIST input, unit
> 5, file
> /mount/disk15/backy/system/RNA/Amber/RNA_bound/Backy/cap-1jbs-
> A-GB/sander.in_leo,
> line 3, position 14
> Image PC Routine Line Source
> sander 08560280 Unknown Unknown Unknown
> sander 0855FD78 Unknown Unknown Unknown
> sander 0852D0D9 Unknown Unknown Unknown
> sander 084F098C Unknown Unknown Unknown
> sander 084F0E2F Unknown Unknown Unknown
> sander 0850E440 Unknown Unknown Unknown
> sander 080E96B2 Unknown Unknown Unknown
> sander 080D040C Unknown Unknown Unknown
> sander 080D0155 Unknown Unknown Unknown
> sander 0804A5E8 Unknown Unknown Unknown
> Unknown 006BBDE3 Unknown Unknown Unknown
> sander 0804A4A1 Unknown Unknown Unknown
>
>
>
>
> Could anyone figure what's wrong?
>
> Thanks.
>
>
>
>
>
> backy
>
>
>
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Received on Sun Jun 24 2007 - 06:07:08 PDT
