Thanks! The input file min.in is provided below. There is no error messages.
The min.out is empty, no min.rst is generated and the program seems is
running forever. The length of whole protein is 124 aa.
------------------------------------------------------------------------------------------------------------------
l. minimize pla2-ca
2. &cntrl
3. imin=1,maxcyc=1000,ncyc=500,
4. cut=8.0,ntb=1,
5. ntc=2,ntf=2,
6. ntpr=100,
7. ntr=1, restraint_wt=2.0,
8. restraintmask=':1-124'
9. /
-----------------------------------------------------------------------------------------------------------------
Xue
On Fri, Sep 17, 2010 at 11:49 PM, Jason Swails <jason.swails.gmail.com>wrote:
> Hello,
>
> You'll have to provide the exact commands, input files, and error messages
> you received in order for us to help you. Too much could have gone wrong
> for us to guess what it was based on the given details.
>
> All the best,
> Jason
>
> On Fri, Sep 17, 2010 at 11:08 PM, xue wang <xue.qfs.gmail.com> wrote:
>
> > Hello everyone,
> >
> > I have a strange problem. In minimization step, if I set restrainmask to
> > cover the whole protein, min.out is then empty. However, if I set it to
> > cover partial of the protein, min.out looks ok. I couldn't figure out
> why.
> > Did someone ever have similar problem?
> >
> >
> > Thanks!
> >
> >
> > Xue
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Sat Sep 18 2010 - 19:30:08 PDT
