Hello,
ntwr defaults to 500 in sander or max {500, 50 * number threads} in pmemd.
You can try setting ntwr to 0 and see if that works (that's what works for
ntwx). The other option is simply to set ntwr to a value greater than
nstlim. In any case, I think a restart is written at the end of a
simulation. The code will certainly tell all.
Hope this helps,
Jason
On Tue, Oct 5, 2010 at 7:31 PM, Dian Jiao <oscarjiao.gmail.com> wrote:
> Hi,
>
> I'm doing energy analysis with AMBER11 based on MD trajectories. My input
> file is fairly simple:
>
> md,min
> &cntrl
> irest=0,
> nstlim=1000000,dt=0.001
> cut=9, maxcyc=1,ntmin=2,imin=5,vlimit=0.0,
> /
>
> It keeps printing out restrt file although I didn't set ntwr. Is there way
> to completely disable the printing of the restart file during energy
> extraction.
>
> Thanks in advance
>
> DJ
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Oct 05 2010 - 17:00:03 PDT
