The Effective Fragment Potential Method Calculation Tool

By Hanjing Xu1; Pradeep Kumar Gurunathan1

1. Purdue University

LIBEFP facilitates extension of unique electronic structure methodologies designed for accurate simulations in the gas phase to condensed phases via QM/EFP. This tool provides a easy-to-use GUI for input generation and output visualization.

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Version 1.0 - published on 06 Apr 2018

doi:10.4231/D3QJ7812J cite this

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Abstract

This tool serves as a bridge between the users and the libefp package which will take users' manual input through a GUI interface and visualize the output using 3-D molecule models.

Cite this work

Researchers should cite this work as follows:

  • Hanjing Xu, Pradeep Kumar Gurunathan (2018), "The Effective Fragment Potential Method Calculation Tool," https://nanohub.org/resources/libefp. (DOI: 10.4231/D3QJ7812J).

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Tags

  1. nano/bio
  2. tool:libefp