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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Feb 24 2008 - 06:07:13 PST
