The Penrose
Computational Chemistry server has been upgraded, and a number of new
applications are now available to IUP faculty and students.
The cluster now offers
access to a variety of open-source computational chemistry and material science
applications. Users can easily connect to various applications through
the Internet, remote NXClient technology, or ssh. For more information contact
Carl LeBlond at cleblond@iup.edu, or visit the Penrose home page.
Available Resources:
ELN (Electronic Laboratory Notebook)
Developed by LeBlond in the Chemistry Department.
Easily track your or your students’ research progress online.
WebMO
WebMo is a Web interface to Tinker, MOPAC, and Quantum
Espresso.
ASE (Atomic Simulation Environment)
A set of tools for setting up, manipulating, running,
visualizing, and analyzing atomistic simulations.
ECCE/NWCHEM
Graphical user interface and scientific visualization
tools for setting up, storing, retrieving, and analyzing NWCHEM calculations.
Quantum Espresso
An integrated suite of open-source computer codes for
electronic-structure calculations and materials modeling at the nanoscale.
Department of Chemistry