AMBER Archive (2007)

Subject: Re: AMBER: potential energy calculation

From: Rajendra P. OJHA (rp_ojha_at_yahoo.com)
Date: Wed Jul 18 2007 - 01:03:55 CDT

--- "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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Professor R. P. Ojha Phone:91-551-2202167(lab)
Biophysics Unit 91-551-2321473 (R)
Department of Physics 91-551-2332398 (O)
DDU Gorakhpur University 91-9415491486 (Mobil)
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