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

Open source: license | download

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Usage

World usage

Location of all "The Effective Fragment Potential Method Calculation Tool" Users Since Its Posting

Simulation Users

5

3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5

Users By Organization Type
Type Users
Unidentified 4 (80%)
Educational - University 1 (20%)
Users by Country of Residence
Country Users
us UNITED STATES 1 (100%)

Simulation Runs

14

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Overview
Average Total
Wall Clock Time 30.65 minutes 1.53 hours
CPU time 1.62 seconds 4.86 seconds
Interaction Time 24.4 minutes 1.22 hours