Apache Airavata

Introduction
ParamChem is a NSF sponsored initiative to develop an integrated cyber environment to address the simulation needs of molecular sciences.

The major goals of ParamChem are                        

  • A comprehensive utility for the optimization and testing of parameters in Force Fields and Semi-Empirical models
  • Utilities for systematic expansion of available parameter sets to novel chemical systems
  • A searchable database of target data for parameterization as well as parameter sets

Problem
ParamChem users interact with Paramberoo, a desktop molecular editor when analyzing molecular structures. Once the users configure a molecular structure to optimize, Paramberoo client launches the workflow binded with inputs to Airavata server and launches workflow monitoring interfaces. The high level architecture is illustrated below:

A sample force field optimization workflow using CHARMM and Gaussian applications, constructed using Airavata XBaya GUI and executed by Airavata Interpreter Server:

More Info: ParamChem Website

[1] - https://www.paramchem.org/

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For an overview of Apache Airavata visit the Website - https://airavata.apache.org/