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
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:
A
More Info: ParamChem Websiteunmigrated-wiki-markup
\[1\] - https://www.paramchem.org/