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Re: [lammps-users] How to define different groups in the same molecule as different chunks
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Re: [lammps-users] How to define different groups in the same molecule as different chunks


From: Giacomo Fiorin <giacomo.fiorin@...24...>
Date: Thu, 3 Aug 2017 09:50:34 -0600

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

On Thu, Aug 3, 2017 at 9:26 AM, Shu Wang <swang597@...107...> wrote:
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


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--
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD