> 4. Is there the way in Leap to create an assymetric water box for PBC
> with an elongated side, along which the pulling is occuring? This would
> save the computational expenses a lot in case of SMD.
You could place an ion off to the side manually (either in xleap or
externally + loadpdb), solvate, then delete the ion.
Bill
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Received on Tue Jul 26 2011 - 11:00:02 PDT
