You may need to go back one (or a few) restrt and set iwrap=1 and rerun
the simulation from that point.
For "very long" simulation (i.e., 10 ns or so), a few water molecules
can fly really far and exceed the limit by F8.3 (or F12.7). The term
"very long" is a bit relative.
By default, iwrap=0 to allow one to study diffusion of water, ions, and
proteins, etc. In other words, you are encouraged to study diffusion of
water by default :).
Good luck.
yong
> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Bill Ross
> Sent: Monday, January 26, 2004 5:40 PM
> To: amber.scripps.edu
> Subject: Re: AMBER: ambpdb in AMBER7
>
>
> > fmt: read unexpected character
> > apparent state: unit 5 (unnamed)
> > last format: (6F12.7)
>
> Your simulation may have blown up - look for '*****' in your
> restrt file.
>
> Bill Ross
>
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Received on Mon Jan 26 2004 - 23:53:00 PST
