How to add side-chains to the data file

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1

Hello,

I have built a framework for a polymer using the LAMMPS format and I wanted to know the easiest way to add side-chains to this framework without having to disrupt the data file that I have prepared as this is a laborious task and will not be efficient for side-chains containing 200+ hydrogen atoms. Has anybody written a code for this/ can give me any tips?

Thanks in advance

  • V
2

Hello,

I have built a framework for a polymer using the LAMMPS format and I wanted
to know the easiest way to add side-chains to this framework without having
to disrupt the data file that I have prepared as this is a laborious task
and will not be efficient for side-chains containing 200+ hydrogen atoms.
Has anybody written a code for this/ can give me any tips?

this is a preprocessing task and should be done with scripting or a
custom program.
if creating a data file is a laborious process for you, then you
should review this step and look for better alternatives.
you basically need to work with some kind of tool or toolkit that
helps with building a molecular topology and then you need to figure
out a way to convert this information into a data file.

axel.