[gmx-users] Potential energy of each atom

[David van der Spoel]

On 18/03/16 03:40, 张正财 wrote:
> Dear all,
>
>        Could anyone tell me how can I output potential energy of each atom from a trajectory file?
>
What does that mean?

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