AMBER Archive (2008)

Subject: Re: AMBER: NAB to calcuate entropy. .

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 20 2008 - 17:16:14 CST

On Wed, Feb 20, 2008, Z. Nevin Gerek wrote:

> As far as I know, nsbn is the frequency at which the non-bonded list
> is updated.

If you have an "infinite" (e.g. 9999.) cutoff, then the non-bonded list
never needs to be updated, since it never changes. But it shouldn't hurt
to update the list, either. This is why I am surprised that changing the
value of nsnb has an effect on the result.

I now have test cases from both Nevin and Xuelin, so I will try to see what is
going on.

....dac
 
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