[lammps-users] Compute bond energy

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1

Hi everyone,

I was wondering if there is a way to compute the energy of specific bonds using their IDs (or types)?

Would it be appropriate to use “compute bond/local” with a pre-defined group for the target pairs of atoms? I’m unsure if in that case, we would have contribution of the other bonds which those atoms are involved in. As a simple example, can I track the energy of C-C bond in CH3-CH3 with introducing the carbon IDs for computation?

Any clarifications would be greatly appreciated.
Thanks in advance,
Monir

2

Compute bond/local will report individual computed values for individual bonds. It should do it only for bonds by atoms in the group.
Please see the documentation of that command in the manual for details.

3

Many thanks for the response, Dr. Kohlmeyer; appreciate it.

Monir