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 - 16:30:03 PDT
