On Tue, Sep 20, 2011, Brian Radak wrote:
> I encountered the same behavior with 1000 steps of ntt=0 and ntt=3 (I can't
> imagine that more steps would suddenly make it better). Judging by the fact
> that all of the other fields are identical, I'm going to agree with your
> speculation of a computing error or else a rounding error in the printing.
Brian: I think we should see your inputs, because something funny is going on.
My experience is to see perfect matches, including with the temperature. But
there are all kinds of ways in which your inputs might be different than mine.
...thx...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 21 2011 - 05:00:04 PDT
