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 […]
» Subjects: ,

Help Procedures for the Virtual Computing Lab (VCL)
Description: Overview Basic Information About Images Making a Reservation Create a New Image Grant Access to an Image Update an Image User Preferences Frequently Asked Questions (FAQ) Get Help From Research Computing Overview What is the VCL? VCL provides users remote access to hardware and software that they would otherwise have to install themselves, or visit […]
» Subjects: ,

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    
» Subjects: , » Tags: ,

Pine and Pico Introduction
Description: Introduction Pine is an easy-to-learn electronic mail system. It is menu driven, which means that you will be presented with command choices at the bottom of each screen, as well as on-line Help. This document also describes Pico, Pine’s default text editor, which you automatically use when you compose a message. NOTE: After Monday, July […]
» Subjects: » Tags: , ,

Research Computing: Applications
Description: The following four categories of application packages are available for use on the Research Computing servers. For some software packages, you can install a local copy of the software by checking out a license from the license server when invoking the software. UNC Software Acquisitions Office is your best resource for information about how each […]
» Subjects: » Tags: , ,

UNIX: Customizing Your Environment
Description: Changing the World around You Unix is popular with many users, especially programmers, because of the ease with which you can customize your computing environment. Within Unix you can create commands, configure various settings to make the environment suit your tastes and needs, and create helpful shortcuts for accomplishing complex tasks. These feats are primarily […]
» Subjects: , » Tags: , , , ,

ENVI + IDL
Description: Table of Contents Overview Setting up your Environment Invoking Links Additional Help Overview ENVI+IDL is a software solution for processing and analyzing geospatial imagery. ENVI software combines the latest spectral image processing and image analysis technology with an intuitive, user-friendly interface to help you get meaningful information from imagery. IDL is a timesaving solution for […]
» Subjects: » Tags: , , ,

How to restart a Gaussian Run
Description: Table of Contents Using Gaussian Checkpoint Files Commands for reading from the checkpoint file Using Gaussian Checkpoint Files Since the queues on the scientific servers have time limits, the Gaussian calculations may be terminated prematurely due to running out of time. To restart such a prematurely terminated calculation, one can use the checkpointing facilitated via […]
» Subjects: ,

Visualization Application – GaussView
Description: Overview You must be a “tcsh” user to benefit from the full functionality of this package. GaussView 5.0.9 makes using Gaussian 09 B1 simple and straightforward by sketching in molecules using its advanced 3D Structure Builder, or loading in molecules from standard files. Also, it sets up and submits Gaussian 09 jobs right from the […]
» Subjects: » Tags: , , ,

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 […]
» Subjects: , » Tags: ,