AMBER Archive (2006)

Subject: Re: AMBER: use_pme=0 problem

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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_at_scripps.edu> wrote:
>
> On Fri, May 26, 2006, luckyang_at_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
>
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