Hello!
I am currently doing an MD simulation with LAMMPS and calculating the interaction energy between two groups. However, the group/group command only gives the total interaction energy, including Van der Waals and electrostatic interaction energy. I am wondering, is there any method to dump them separately?
Thank you in advance!
https://matsci.org/t/compute-vdw-and-electrostatic-force-separately-by-group-group/33880/2
You cannot do that directly with group/group. You have to dump your trajectory separately and compute the components of the interaction energy after the main simulation. For example, you can dump vdw energy and eletrostatic separately for group1 , group2, and both group1 and 2 together. Than you calculate the interaction by making g1,2 - g1 - g2
Maybe the compute pe/mol/tally command can work but I have bever used.
https://docs.lammps.org/compute_tally.html
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