AMBER Archive (2007)

Subject: Re: AMBER: Molecular Dynamic Simulations using TIP4P water - Please Help

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 12 2007 - 18:03:45 CDT

On Thu, Jul 12, 2007, Hashem Taha wrote:

> What do you mean by "half again as big"?

This is an English (American?) idiom that means "multiply by 1.5".

> solvateBox x TIP4PBOX 7

So, 7 * 1.5 = 10.5 (as a minimum value). Adding a final parameter (see the
manual) of 0.8 or so will help some. For me, I'd use solvateOct rather than
solvateBox, but either will work.

(Don't neglect to do the constant pressure equilibration after the constant
volume stuff.)

...good luck...dac

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