CASTEP

General Information

Short Description: Simulation pkg for electronic relaxation

Long Description:
The CASTEP package is capable of simulating electronic relaxation to ground state for metals, insulators, or semiconductors. Using these techniques, CASTEP can calculate forces acting on atoms and stress on the unit cell. Atomic forces can be used either to find the equilibrium structure or to perform molecular dynamics simulation (either canonical or microcanonical ensemble). Although CASTEP is primarily intented for use on large-scale periodic systems, it can also be applied to supercells constructed to study defects, surfaces/interfaces, and molecules.

Category: Applications - Scientific and Engineering: Chemical Engineering
Applications - Scientific and Engineering: Computational Chemistry
Applications - Scientific and Engineering: Materials Science

Vendor/Developer: Accelrys Inc.

Vendor Website: http://www.accelrys.com/

Software Website: http://www.accelrys.com/cerius2/castep.html

Programming Language:

Terms of Use:

Installation Information

Version: 4.4      Version Date: 2008-09-30

Installed Site: National Center for Supercomputing Applications

Installed Platform: SGI Altix

Point of Contact: Sudhakar Pamidighantam

Installation Status: Complete

Installation Date: 2009-01-08

Usage Information

Usage URL:

Usage Information:
Please see files in /usr/apps/chemistry/Accelrys/usingAccelrys

User Guide Homepage:

License Information

Number of Licenses: 20

User Fee: None for Academic research

Type of License: Served

Type of Installation: Available to all allocated users

Distribution Information: