Factor-Pol

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

The latest implementation lives at dpolfit.

The model is described at:

A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics

Liangyue Wang, Michael Schauperl, David L. Mobley, Christopher Bayly, and Michael K. Gilson

Journal of Chemical Theory and Computation 2024 20 (3), 1293-1305 DOI: 10.1021/acs.jctc.3c01171.

We present an efficient polarizable electrostatic model using direct polarization[1], OpenFF 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.