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

From: case <>
Date: Sat, 8 Jan 2011 08:00:35 -0500

On Fri, Jan 07, 2011, Baptiste Legrand wrote:
> 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.

For the purposes of NMR refinment, it is probably fine to use the default,
TIP3P water model.


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Received on Sat Jan 08 2011 - 05:30:02 PST
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