Research Computing Resources and Services (Boilerplate)
Description: UNC-Chapel Hill recognizes that computational resources are an important part of research endeavors, and that research varies with respect to its data and processing demands, and also with respect to the need to compute, modify theories/codes, re-compute, etc..  UNC-Chapel Hill is also committed to providing a base computational resource both to help build research programs, […]
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Longleaf Frequently Asked Questions (FAQs)
Description: How do I get an account on Longleaf (or Dogwood)? Why are you using SLURM rather than LSF (like we are accustomed to)? What are the details of the new filesystem location(s)? Why aren’t `/netscr` nor `/lustre` present on Longleaf? What is the queue structure on Longleaf? How do I transfer data between Research Computing […]
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Getting Started with Globus Connect
Description: Below are the individual steps with example screenshots regarding the setup of your Globus login account, accessing our UNC Globus endpoint named “UNC, Research Computing, Datamover” (or uncch#unc-rc-dm).   There is an optional installation and configuration of your personal Globus Connect endpoint client. Globus addresses deficiencies in secure copy requests by automating large data transfers, by […]
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Scientific Application – Discovery Studio
Description: Table of Contents Overview Setting up Environment and Invoking from a Research Computing Server Installing Locally on a Windows Machine Links Additional Help Overview Discovery Studio is a single unified, easy-to-use, graphical interface for powerful drug design and protein modeling research. Discovery Studio contains both established gold-standard applications (e.g., Catalyst, MODELER, CHARMm, etc.) with years […]
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Gaussian: Tutorial on Converting Brookhaven Protein Data Bank (PDB) Files to Gaussian Input Files
Description: If a molecular structure is described in Brookhaven Protein Data Bank (PDB) file format, it can be converted to Gaussian input file using the NewZmat command. For example, one can obtain a PDB file for water ( water.pdb) which has the following listing: HEADER REMARK WATER MOLECULE H2O HETATM 1 H UNK 0001 0.000 0.780 […]
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Where can I find NWChem software?
Description: Where can I find NWChem software? NWChem is a comprehensive mass-parallel computational chemistry package available on both the KillDevil cluster. More about NWChem Research Computing home page    
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Scientific Application – GAMESS
Description: Overview The General Atomic and Molecular Electronic Structure System (GAMESS) is a free, general, and parallel (via MPI) ab initio quantum chemistry package. It can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state […]
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Scientific Application – Amber
Description: Table of Contents Overview Setting up your Environment and Invoking Notes Links Recommended Citations Additional Help Overview Amber (Assisted Model Building with Energy Refinement) is a general-purpose molecular mechanics and dynamics program designed for the refinement of macro-molecular conformations using an analytical potential energy function. All Amber modules execute on our support servers. The program […]
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Gaussian: Tutorial on Using LSF Scripts to Automate Jobs
Description: Introduction When Gaussian starts running jobs for relatively big molecules, it requires more disk space in saving some intermediate results during the course of the computation. It is always better to start up the job in scratch space to take advantage of unlimited disk space. In order to avoid moving files back and forth between […]
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Scientific Application – Materials Studio
Description: Overview Materials Studio® is a software environment that brings the world’s most advanced and validated materials simulation technology to desktop computing, solving key problems throughout the R&D process. Offering advanced visualization tools and access to the complete range of computational materials science methods, Materials Studio is designed for structural and computational researchers in chemicals and […]
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