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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Dec 14 2010 - 07:30:03 PST
