AMBER Archive (2007)

Subject: Re: AMBER: imin=5 and inptraj

From: Nikola Trbovic (nt2146_at_columbia.edu)
Date: Sat Aug 11 2007 - 16:31:40 CDT

Thanks!

On Sat, 2007-08-11 at 17:23 -0400, Carlos Simmerling wrote:
> try setting ntwx to a non-zero value.
>
> On 8/11/07, Nikola Trbovic <nt2146_at_columbia.edu> wrote:
> > Dear Amber community,
> >
> > I would like to reanalyze one of my trajectories with the imin=5
> > functionality of sander. I read in the archives that amber9 sander does
> > not support the -y flag anymore, but that the -x flag should be used
> > instead. I cannot get it to work however. Executing the command
> >
> > sander -i in -o out -p prmtop -c rst -x mdcrd -O
> >
> > produces no error but finishes instantaneously without doing anything.
> > Inspection of the output reveals the following lines:
> >
> > 4. RESULTS
> > --------------------------------------------------------------------------------
> >
> > POST-PROCESSING OF TRAJECTORY ENERGIES
> > Trajectory file ended
> >
> > Here's the input file:
> >
> > Energy Calculation
> > &cntrl
> > imin=5, maxcyc=1,
> > dx0=0.00000001, ntpr=1,
> > /
> >
> > What am I doing wrong?
> >
> > Many thanks in advance,
> > Nikola
> >
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