The simulation finishes normally. The restart file was written out by
default, every 100 steps.
Best,
Lishan
On Thu, 2005-10-27 at 12:18, Carlos Simmerling wrote:
> did the simulation finish normally? how often did you write
> restarts?
>
> ===================================================================
> Carlos L. Simmerling, Ph.D.
> Associate Professor Phone: (631) 632-1336
> Center for Structural Biology Fax: (631) 632-1555
> Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
> Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
> ===================================================================
>
>
>
>
> Lishan Yao wrote:
>
> >Dear Amber users:
> > I did a 500,000 steps MD simulation and I saved snapshots every 1000
> >steps. My question is whether the restart file and the last snapshot in
> >crd (trajectory) file has the same structure? The reason I ask this
> >question is that I found out water molecules in active site have
> >different positions in the two structures.
> >
> > Thank you in advance.
> >
> >Best,
> >Lishan
> >
> >
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Received on Thu Oct 27 2005 - 18:53:00 PDT
