Parameters file

[Cassia_Barbosa_Gomes]

Hello all,

I’m using Avogadro to draw my molecule and get the script and data file to use in Lammps. But when I generate the Avogrado scrip and datafile, these file don’t include parameter files (bond coeffs and angle coeffs).
How can I get a parameter file (with bond coeffs and angle coeffs) from avogrado?

Environment Information

Avogadro version: 1.98.1
Operating system and version: Mac

[ghutchis]

@Cassia_Barbosa_Gomes

How can I get a parameter file (with bond coeffs and angle coeffs) from avogrado?

That’s going to depend a lot on what potential you want to use in LAMMPS.

I highly recommend looking at Moltemplate: GitHub - jewettaij/moltemplate: A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies