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
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Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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