Getting Started

This page details how to get started with dpolfit package.

dpolfit

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A package to derive and use the fast polarizable force field developed in Michael Gilson group at UCSD. The polarizable electrostatic 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.

Acknowledgements

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

Some examples can be found at examples.