[AMBER] NMR refinement in water: which water box?

From: Baptiste Legrand <bap.legrand.gmail.com>
Date: Fri, 07 Jan 2011 17:40:21 +0100

Dear all,

Is it more adapted to use the TIP3PBOX or TIP4PBOX (or other...) to
refine peptides or proteins NMR structures (using ff99sb)? For the
first time, I used the TIP4PBOX and the calculations seems to be very
longer.

Best wishes,
Baptiste

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Received on Fri Jan 07 2011 - 09:30:03 PST