Date: Fri, 26 May 2006 15:19:11 -0500
But this error accumulates as the simulation running. Although the overall
trend are still the same, I can see the difference in the potential energy
and density from a 20 ps simulation. And this difference is not trivial. I
tested a system with 3000 atoms without any partial charges. In the
attachment please find the difference of the potential energy for 20 ps
simulations with eedmeth=5 and 1.
Thanks,
Lu
On 5/26/06, David A. Case <case.scripps.edu> wrote:
>
> On Fri, May 26, 2006, luckyang.gmail.com wrote:
> >
> > 194c192
> > < Evdw = -2018.956128965737
> > ---
> > > Evdw = -2018.956128965736
>
> I think you can safely ignore differences on the order of 1 part in
> 10**16!
> Please see section 1.3.4 ("testing") in either the Amber8 or the Amber9
> manual.
>
> ....dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
(image/gif attachment: etot.gif)
(image/gif attachment: density.gif)
