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Laboratory for Molecular Simulation
Director: Michael B. Hall Manager: Lisa M. Pérez
E-mail: mouse @ tamu.edu Phone: (979) 845-9384Fax (979) 845-2971Rm. 2109 Chemistry
Office Hours

Laboratory for Molecular Simulation and High Performance Research Computing

Current: Linux Molecular Modeling Quantum Mechanics Short Course
Previous: CMSAS Summer School IIMEC Winter/Summer School
Other: Non-LMS

If you are a student, researcher, or staff at Texas A&M University and would like to receive e-mail notification about upcoming workshops, please send an e-mail to Lisa M. Pérez with a subject of Subscribe to Workshop list.

If you would like to stop receiving e-mail notification about upcoming workshops, please send an e-mail to Lisa M. Pérez with a subject title of Unsubscribe to Workshop list. (note: this option will not work if you are on a departmental list-serv that the LMS uses for workshop announcements.)
Linux Workshop

Download the May 29, 2018 Linux Workshop Lecture Slides

The Linux workshop is designed to teach a user the basic commands necessary to work in a Linux environment and consists of a 2 hour 45 minute lecture, and a 3 hour hands on exercise session. This workshop is a pre-requisite for all other workshops and required to obtain an account on the Linux systems available through the LMS, unless you have a background in UNIX or Linux.

This workshop is normally offered once during the Fall, Spring, and Summer sessions.

The workshop will include the following topics: To receive credit for the Linux workshop, you will need to attend the lecture and successfully complete the exercise session.

Molecular Modeling Workshop

Download the Molecular Modeling Workshop Lecture Slides from February 2, 2018

The molecular modeling workshop is designed to teach a user the fundamental principles and concepts of molecular modeling with an emphasis on molecular mechanics/dynamics.

Pre-requisite: Completion of the Linux workshop (lecture and lab) or a background in Linux or UNIX.

Who should attend: Researchers and students that are interested in learning how molecular modeling can be utilized to investigate chemical properties to steer experimental research and/or enhance the understanding of experimental results.

The molecular modeling workshop consists of a 3 hour lecture with a 15 minute break and a 3 hour hands-on exercise session. This workshop is generally offered 1-2 times a year.

The molecular modeling lecture will include the following topics: Exercises for the following programs will be available during hands-on sessions offered with this workshop:
Recommended Molecular Modeling books: Electronic books available via TAMU Library (You must be behind the TAMU firewall to access the books)
Molecular Modeling and Simulation: An Interdisciplinary Guide by Tamar Schlick
Computational Chemistry and Molecular Modeling: Principles and Applications by K.I. Ramachandran, Deepa Gopakumar and Krishnan Namboori
Analogue-Based Drug Discovery II by Janos Fischer and C. Robin Ganellin

Quantum Mechanics Short Course

The Quantum Mechanics (QM) short course is offered in the Summer. It is designed to teach the student how to use the quantum chemistry code Gaussian 09 to model small to medium sized molecules (< 300 atoms). The course is given over a 3 day period (9:30-11:30am, 2:00-4:00pm) and consists of 6 lectures and 6 lab sessions. During registration an e-mail will be sent to your advisor stating that you are attending the QM Short course.

Pre-Requisites: Completion of the Linux Workshop or a background in Linux or UNIX.

All calculations will be performed using the suite of programs in Gaussian 09 (G09) and the graphical user interface Ampac GUI (aka GaussView). Tentative Agenda of QM Short Course in June 2018: