[AMBER] contiguous trajectory without iwrap=1

From: Emmanuel Baribefe Naziga <baribefe.gmail.com>
Date: Wed, 7 Apr 2010 17:03:34 -0600

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

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

Any ideas or comments very welcome.


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Received on Wed Apr 07 2010 - 16:30:03 PDT
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