[gmx-users] Potential energy of each atom

[Josip Lovrić]

Potential energy for one atom is not well defined physical quantity as far
as I know, you can only calculate potential energy for at least two body
(atoms). You need to give more details about what you want and I do not
know what LAMMPS do.

Josip

2016-03-18 11:03 GMT+01:00 张正财 <zhangzhengc at mail.iggcas.ac.cn>:

> > Subject: Re: [gmx-users] Potential energy of each atom
> > Message-ID: <56EBA4A9.8020905 at xray.bmc.uu.se>
> > Content-Type: text/plain; charset=UTF-8; format=flowed
> >
> > On 18/03/16 03:40, ??? wrote:
> > > Dear all,
> > >
> > >        Could anyone tell me how can I output potential energy of each
> atom from a trajectory file?
> > >
> > What does that mean?
>
> Like the command in LAMMPS, "compute pe/atom", I want to display the
> potential energy of each atom in simulation system. is it possible in
> gromacs?
> >
> > If you have a Na+ and a Cl- in the gas phase Gromacs can compute Coulomb
> > energy and Lennard Jones energy. But how would you partition that over
> > atoms?
> >
> >
> >
> > >        All the best,
> > >
> > >       Zhengcai
> > >
> > >      Iggcas, CAS
> > >
> > >
> >
> >
> > --
> > David van der Spoel, Ph.D., Professor of Biology
> > Dept. of Cell & Molec. Biol., Uppsala University.
> > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
> > spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> >
> >
>
>
>
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