[lammps-users] Chain.py

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1

Hi,

I wanted to run just individual python script, ‘chain.py’ which requires an input ‘Data file’ to generate polymer beads but was not successful. In which format, I should define the data file – will it be similar to ‘def.chain’ (attached below)?

“Polymer chain definition

0.8442 rhostar

592984 random # seed (8 digits or less)

1 # of sets of chains (blank line + 6 values for each set)

0 molecule tag rule: 0 = by mol, 1 = from 1 end, 2 = from 2 ends

320 number of chains

100 monomers/chain

1 type of monomers (for output into LAMMPS file)

1 type of bonds (for output into LAMMPS file)

0.97 distance between monomers (in reduced units)

1.02 no distance less than this from site i-1 to i+1 (reduced unit)”

Thanks,

Nasir

2

If you are ocmpiling/running tools/chain.f then it reads as input
file like that. If you are running the Pizza.py tool chain.py then
it lets you set those params directly in your python script. The
tool itself has a doc page that describes how to do it. If you've
written your own chain.py, then you're on your own.

Steve