Assign formal charges to atoms in lammps data file.

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1

hello

  1. after a crosslinking reaction you have to search for the bonded neighbours and group the atoms of the nearby neigh bours to assign charges. this can be done by using the set method and with a little bit of lampps scripting.

  2. you might have to rescale the system after assigning charges.

Arun

2

Hi Arun,
I didn’t understand “rescale”…

Dhritiman