PCFF potential in GULP

GULP
1

Hi,

We have run the LAMMPS simulations to study polymers using PCFF potentials. We are interested in studying the same polymers using GULP but it appears that PCFF potential is not available on GULP.

Is there an option to include the PCFF potential in GULP?

Thank you for your time,

Jack

2

Hi Jack,
All the potential functional forms for PCFF should be available in GULP - it’s just that there’s no supplied library. You just need to translate the potential input from LAMMPS to GULP format. Remember to look out for the fact that GULP has a factor of 1/2 in harmonic potentials, whereas LAMMPS doesn’t, so the force constants need to be corrected for this.
Regards,
Julian