Penrose Chemistry Server Upgrade Offering New Applications

Posted on 1/14/2015 4:45:24 PM

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