The Natural Bond Orbital (NBO) program is a discovery tool for chemical insights from complex wavefunctions. NBO is a broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.
NBO is available on Owens. The versions currently available at OSC are
Rosetta is a software suite that includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.
Desmond 2018.2 has been installed on the Owens clusters; usage is via the module desmond/2018.2. For information on available executables and installation details see the software page for Desmond.
Desmond is a software package that perform high-speed molecular dynamics simulations of biological systems on conventional commodity clusters, general-purpose supercomputers, and GPUs. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy on platforms containing a large number of processors, but may also be executed on a single computer. Desmond includes code optimized for machines with an NVIDIA GPU.
1. Navigate to MyOSC, our client portal.
2. Click the "Sign Up" button and submit the form.
3. Enter the response code.
Please visit MyOSC, our client portal website.
Click "Change Password" from the dropdown menu in the upper-right corner where the full name of the user is shown.
A successful password change redirects back to the dashboard page. There is also a message displayed confirming the change and providing other information.
From the Login page, click the "Forgot your password?" link.
COMSOL 5.4 has been installed on Owens; usage is via the module comsol/5.4.
Quantum Espresso 6.3 has been installed on Owens; usage is via the module espresso/6.3. For information on available executables and installation details see the software page for Quantum Espresso or the output of the respective module help command, e.g.: module help espresso/6.3. Note that packages WEST were not installed because they are not available with 6.3.
mpp-dyna/971_s_12.1.0
