[lammps-users] query on generating input file

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1

Hello,

I am trying to generate LAMMPS input file for water molecule within polymer.

Does anyone know a good way to generate lammps format input file?

Thanks
Kunal

2

Hi Kunal. As you probably realize, LAMMPS does not
have molecular builder capabilities:

http://www.cs.sandia.gov/~sjplimp/lammps/doc/Section_intro.html#1_3

So, I'd recommend using some third party software to
do your building and then convert into LAMMPS input
format. Or you can write your own builder tools. One
avenue you may find useful would be to use the
pizza.py toolkit as a starting point to write your own
configuration building python scripts:

http://www.cs.sandia.gov/~sjplimp/pizza.html

The nice thing about pizza.py is that coding in python
is quite easy, and pizza.py has facilities to write
out LAMMPS input files.

I hope this helps!

Paul