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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Atomdroid: a computational chemistry tool for mobile platforms.

Jonas Feldt¹, Ricardo A Mata, Johannes M Dieterich

¹Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, D-37077 Göttingen, Germany.

Journal of Chemical Information and Modeling

|March 13, 2012

Summary

A new molecular mechanics program for mobile devices enables computational chemistry on Android smartphones and tablets. Efficient implementation allows simulations of medium-sized systems on hand-held devices.

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Area of Science:

Computational Chemistry
Mobile Computing

Background:

Computational chemistry software is traditionally limited to desktop or laptop computers.
There is a growing demand for accessible scientific tools on portable devices.

Purpose of the Study:

To introduce a novel molecular mechanics program specifically designed for mobile platforms.
To assess the feasibility of running computational chemistry simulations on Android devices.

Main Methods:

Development of a molecular mechanics program for Android operating systems.
Integration of molecular viewer/builder, geometry optimization, and Monte Carlo simulation functionalities.
Benchmark calculations on modern smartphones and tablet-PCs.

Main Results:

The program functions as a stand-alone tool on mobile devices.
Benchmark calculations demonstrate the capability to simulate midsized systems using force fields.
Efficient implementation techniques enable performance on hand-held devices.

Conclusions:

Computational chemistry is feasible on mobile platforms with optimized software.
This development opens new avenues for on-the-go molecular modeling and simulation.
The software represents a pioneering step in bringing advanced computational chemistry to mobile users.