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[lammps-users] Fragments and Melecules analysis/quantification
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[lammps-users] Fragments and Melecules analysis/quantification


From: renefbg <renefbg@...6901...>
Date: Fri, 18 Aug 2017 14:03:32 -0300

Dear all,

Is there a way for LAMMPS (or perhaps VMD) to compute the molecules or fragments existing in each step of the dump file, for example, for the whole simulation?

With a specific determined cutoff distance, could the trajectory file interpret all the fragments/molecules present in each frame and export to a text file or plot it?

As I am currently working on small systems, I can make this evaluation manually, but as the system increases, would be better if the software could supply this info for each timestep.

Thanks.

Rene