I missed that scee was no more supported in amber11, removing this
everything works well.
Tanks for the support.
Andrea Giachetti
Il 12/14/2010 04:22 PM, case ha scritto:
> On Tue, Dec 14, 2010, Giachetti Andrea - CERM wrote:
>
>> Hi Carlos, I'm trying to minimize a nmr structure using as restraints
>> the noe and dihedral angles stored in file allNOE_allDIH.in.
> I think(?) Carlos may have interpreted your earlier reference to "REM" as
> indicating a problem with replica exchange. This has nothing to do with
> replicas.
>
>> If you see the input we turn on nmropt using 2 as value
>>
>> minimization 2
>> &cntrl
>> imin=1,
>> maxcyc=10000,
>> ncyc=1000,
>> scee=1.2,
> scee is no longer a legal namelist input variable. Somehow, this is not a
> fatal error on your system (there should be an error message in stderr,
> though), and the system appears to be ignoring the rest of the namelist,
> hence using the default value of 0 for nmropt.
>
> Remove the scee line from the input. You might also want to run some tests
> with deliberately bad input on your system to see where to look for such error
> messages (if they exist). Can you say what compiler and OS you are using?
>
> Developers: the namelist read has an err= flag, but on my Mac, this is not
> triggered even with bad input. Rather, an error is printed to stderr, and
> life goes on (with the wrong input). If anyone has ideas, please speak up.
> (compiler is gcc 4.4, OS is OSX 10.5.8).
>
> ...dac
>
>
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Received on Wed Dec 15 2010 - 03:30:03 PST
