AMBER Archive (2007)

Subject: Re: AMBER: potential energy calculation

From: Lili Peng (lilipeng_at_gmail.com)
Date: Wed Jul 18 2007 - 15:47:57 CDT

Thanks Dr. Case. Do you know what are the set units for energy?

On 7/17/07, David A. Case <case_at_scripps.edu> wrote:
>
> On Tue, Jul 17, 2007, Lili Peng wrote:
> >
> > Thanks for your reply, but when I ran the minimization, I get the
> following
> > output:
> >
> > NSTEP
> ENERGY RMS GMAX NAME NUMBER
> > 15 -2.4644E+04 4.0874E+00 5.3106E+01 O8 83
> >
> >
> > I only seem to get an output for "energy". Is this the total energy or
> the
> > potential energy?
>
> In minimization, there is no kinetic energy: all of the energy is
> potential
> energy. So, the "energy" line above means potential energy.
>
> ...dac
>
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