Available Potentials

YASS contains a few potentials.

Leonard Jones Potential

# Example vars for Au
d = Dict(
  "epsilon" => 0.2297,
  "sigma" => 2.95,
  "rs" => 19.0,
  "rc" => 20.0
)

calc = LJ(d)

CO Potentials

MvHff

Based on: van Hemert, Marc C., Junko Takahashi, and Ewine F. van Dishoeck. "Molecular dynamics study of the photodesorption of CO ice." The Journal of Physical Chemistry A 119.24 (2015): 6354-6369.

Link: https://pubs.acs.org/doi/full/10.1021/acs.jpca.5b02611

calc = MvHff()

Based on: Chen, Jun, et al. "Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface." The Journal of Chemical Physics 153.5 (2020).

Link: https://pubs.aip.org/aip/jcp/article/153/5/054310/1065758

calc = HGNN()

H$_2$O Potentials

TIP4P/2005f

Based on: González, M. A., & Abascal, J. L. (2011). A flexible model for water based on TIP4P/2005. The Journal of chemical physics, 135(22).

Link: https://pubs.aip.org/aip/jcp/article/135/22/224516/190786

calc = TIP4Pf()

Simple Point Charge Models

SPC/F

Based on: Toukan, Kahled, and Aneesur Rahman. "Molecular-dynamics study of atomic motions in water." Physical Review B 31.5 (1985): 2643.

Link: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.2643

calc = SPC("SPC/F")

SPC/Fd

Based on: Dang, Liem X., and B. Montgomery Pettitt. "Simple intramolecular model potentials for water." Journal of physical chemistry 91.12 (1987): 3349-3354.

Link: https://doi.org/10.1021/j100296a048

calc = SPC("SPC/Fd")

SPC/Fw

Based on: Wu, Yujie, Harald L. Tepper, and Gregory A. Voth. "Flexible simple point-charge water model with improved liquid-state properties." The Journal of chemical physics 124.2 (2006).

Link: https://doi.org/10.1063/1.2136877

calc = SPC("SPC/Fw")