[gmx-users] Potential energy of each atom

[张正财]

> Subject: Re: [gmx-users] Potential energy of each atom
> Message-ID: <56EBA4A9.8020905 at xray.bmc.uu.se>
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> 
> 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
> 
>