QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sukhito teh on February 16, 2023, 10:43

Title: Why some built-in classical potentials seem to have incorrect atomic info?
Post by: sukhito teh on February 16, 2023, 10:43

Good day to staffs and users,
I noticed some of the prebuilt classical force fields have incorrect particle mass stated. One of the example is StillingerWeber_MoS_2013(), I wonder why the atomic mass of Mo and S are stated as 1.0 a.u.? Nevertheless, the results based on this potential still give accurate results, hopefully someone can explain to me.
Thank you.

Title: Re: Why some built-in classical potentials seem to have incorrect atomic info?
Post by: Anders Blom on February 17, 2023, 21:23

This is just the way we always instantiate the ParticleType class for each potential. The actual mass in the calculation is set correctly for each atom, based on the isotope even, based on the list of elements on the configuration.

Title: Re: Why some built-in classical potentials seem to have incorrect atomic info?
Post by: sukhito teh on February 19, 2023, 15:02

Thanks!