Can GULP forcefields be run with LAMMPS?

GULP
1

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!

2

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.