AlphaFold is a software package that provides an implementation of the inference pipeline of AlphaFold v2.0. This is a completely new model that was entered in CASP14 and pusblished in Nature.
The IPython kernel for a Conda/virtual environment must be installed on Jupyter prior to use. This tutorial will walk you though the installation and setup procedure.
Gaussian is a very popular general purpose electronic structure program. Recent versions can perform density functional theory, Hartree-Fock, Möller-Plesset, coupled-cluster, and configuration interaction calculations among others. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. It performs well as black-box software on closed-shell ground state systems.
The XDMoD tool at xdmod.osc.edu can be used to get an overview of how accurate the requested time of jobs are with the elapsed time of jobs.
To request an amount of time for a job, you can use the following header.
#SBATCH --time=xx:xx:xx
The elapsed time is how long the job ran for before completing. This can be obtained for completed jobs using the sacct command.
PyTorch is an open source machine learning framework with GPU acceleration and deep neural networks that is based on the automatic differentiation in the Torch library of tensors.
XFdtd is an electromagnetic simulation solver. Its features analyze problems in antenna design and placement, biomedical and SAR, EMI/EMC, microwave devices, radar and scattering, automotive radar, and more.
The following versions of XFdtd are available on OSC clusters:
