Re: [AMBER] contiguous trajectory without iwrap=1

From: Jacky Zhao <jackyzhao010.gmail.com>
Date: Thu, 8 Apr 2010 09:01:09 +0800

I'm looking forward the answer for this question, too:)



2010-4-87:03Emmanuel Baribefe Naziga <baribefe.gmail.com> д

> 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
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