Can GULP forcefields be run with LAMMPS?

Hello GULP users,

GULP has a number of forcefields in its library, and I was wondering if these can be directly run in LAMMPS or we have to convert them to the LAMMPS format? I am relatively new to running classical MD simulations.

Thank you!

You need to convert the data format. Also, you have to check that the potential parameters are actually written in the same format. E.g. GULP accepts Lennard-Jones parameters in the A, B form, while in LAMMPS you specify a pair style and then pair coefficients as epsilon, sigma, cutoff:

pair_style lj/cut 2.5
pair_coeff * * 1.5 0.9 2.8

You need to read the documentation of both programs, and work it out yourself. Note that Moltemplate also provides a library of force fields which can be used to create an input deck for LAMMPS.