Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Technical Report: Integrated Web User Interface for Multi-Scale Chemical Physics Simulations (DE-SC0011297)

Technical Report ·
OSTI ID:1819955

In the last couple of decades, simulation and modeling methodologies have advanced considerably in academic laboratories, but wide availability of these new capabilities has lagged significantly, especially in the commercial sector. In large part, this is due to the absence of a general platform for intuitively preparing, executing, managing, and analyzing Chemical-Physics based simulations. In order to meet this challenge and to facilitate the deployment of new state-ofthe- art computational methods, we have been developing a user-friendly, Web-based platform for accessing a wide variety of computational Chemistry/Physics software packages in this SBIR project. The Web interface developed in this project support a multitude of molecular and macromolecular simulation packages and facilitate molecular/biomolecular simulations on local, remote, and cloud resources. Through our effort, we have created a user-friendly, highly extensible, package and platform independent Web-interface that promotes multiscale simulations, new methodologies, data sharing, and collaboration.

Research Organization:
Q-Chem
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0011297
OSTI ID:
1819955
Type / Phase:
SBIR
Report Number(s):
DOE-QCHEM-0011297
Country of Publication:
United States
Language:
English