Thanks Dave.
my nmr input restraint works with sander, but not with pmemd.
Finally, my problem was in pmemd input.
In Sander, flag ckecking for nmr input redirection is: TYPE="END" or
TYPE="end".
and in pmemd flag is just : TYPE="END".
So pmemd is case sensitive for nmr input redirection.
Thanks again.
Marc Guéroult
PhD student
inserm U655
Paris, France
2011/3/25 David A Case <case.biomaps.rutgers.edu>
> On Fri, Mar 25, 2011, marc gueroult wrote:
>
> > I tried to use pmemd with nmr restraint (nmropt=1). when i launch pmemd
> with
> > nmr restraint, it stop with this error:
> >
> > Maximum allowable number of restraints ( 6 ) exceeded.
>
> It is likely that there is an error in your inputs. The code initially
> reads
> the input and counts how many restraints are there. There is no particular
> limit, and thousands of restraints are often present. This preliminary
> step
> allocates the data structures needed for these restraints.
>
> Later, the input is re-read, in order to populate these data structures
> with
> specific information. This is where you are seeing your error. So, it is
> not
> the case that you just need to recompile the code to allow larger numbers
> of
> restraints.
>
> Take a look at the example in $AMBERHOME/test/nmr, and see if you can
> identify
> any differences between what is there and what your input is. (This
> example
> has 2951 restraints.)
>
> ...good luck....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 31 2011 - 09:00:02 PDT
