I'm looking forward the answer for this question, too:)
在 2010-4-8，7:03，Emmanuel Baribefe Naziga <baribefe.gmail.com> 写到：
> Hi Everyone,
>
> I intend to start some long simulations and I am concerned about
> overflow when amber writes trajectories (getting *** symbols)
>
> I understand that I can use iwrap=1 to wrap coordinates back into the
> original box but I know that in the simulation time my solute will
> move out
> of the box several times and I want to avoid issues with RSMD etc
> afterwards.
>
> Is there a way to overcome this short of stopping every now and then
> and
> restarting? I would prefer to have one trajectory instead of several
> restarts.
>
> Any ideas or comments very welcome.
>
> Thanks
>
> Emmanuel.
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Received on Wed Apr 07 2010 - 18:30:02 PDT
