How to define different groups in the same molecule as different chunks

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1

Dear All,

I want to calculate COM (center of mass) of each group in the same linear polymer molecule.(e.g… COM of the phenyl group) I think I should use Compute chunk/atom command.
But How to define different groups in the same linear polymer molecule as different chunks?

Thank you!

Shu

2

Hello Shu, depending on how you generated your input, you could try setting a different molecule ID for each group within the same linear polymer in the data file. A macromolecule in LAMMPS does not need to be identified by a single molecule ID.

Giacomo