Factor-Pol

A Fast Atom-Centered Typed Isotropic Ready-to-use Polarizable Electrostatic Model. Factor-Pol Model

We present an efficient polarizable electrostatic model using direct polarization[1], SMIRNOFF[2] typed polarizabilities, and a new AM1-BCC[3,4]-style charge model for improved electrostatics in molecular dynamics (MD) simulations.

This toolkit and documentation are currently under continuous development and improvement.

Some examples can be found here: example.

A post presentation can be found here: poster.

References

[1] Straatsma, T.; McCammon, J. Molecular Simulation 1990, 5, 181–192.

[2] Mobley, D. L.; Bannan, C. C.; Rizzi, A.; Bayly, C. I.; Chodera, J. D.; Lim, V. T.; Lim, N. M.; Beauchamp, K. A.; Slochower, D. R.; Shirts, M. R., et al. Journal of chemical theory and computation 2018, 14, 6076–6092.

[3] Jakalian, A.; Bush, B. L.; Jack, D. B.; Bayly, C. I. Journal of computational chemistry 2000, 21, 132–146.

[4] Jakalian, A.; Jack, D. B.; Bayly, C. I. Journal of computational chemistry 2002, 23, 1623–1641.

Copyright

Copyright (c) 2023, Liangyue (Willa) Wang

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.

Note

If hyperlinks above do not work, please navigate to example.