[gmx-users] Potential energy of each atom

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 18 07:48:11 CET 2016

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 

>        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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