Silver reaction chemistry scheme
The Laboratory for Molecular Simulation (LMS) is Texas A&M University's core user facility for molecular modeling. It is supported by user contributions and by the Office of the Vice President for Research, College of Science, College of Engineering/TEES, College of Agriculture & Life Sciences, College of Geosciences, and School of Public Health. The mission of the LMS is to bring molecular modeling closer to the experimental scientist by offering training to both new and advanced users. Cutting edge molecular modeling software is available through the LMS to perform quantum calculations on "small" molecular or solid systems and molecular mechanics/dynamics modeling for large systems such as proteins, DNA, nanomolecules, polymers, solids, and liquids. The LMS is also committed to expanding the incorporation of molecular modeling into TAMU university undergraduate and graduate courses by providing support for faculty that wish to incorporate molecular modeling into their course material.
LMS Subscription Services


LMS subscription rates (FY19) for TAMU researchers range in price from $500-2000/year and $65/hr for consulting services. Click here for LMS subscription details.

Software and Training

The LMS provides commercial and open-source software solutions and the training required to utilize the software.


The LMS has hardware solution to fit your computational research needs. In addition, LMS hardware can host ITAR and EAR software

Consulting Services

The LMS provides consulting services in the areas of molecular modeling and computational chemistry.

Workshops and Courses

Download the September 21, 2018 Linux Workshop Lecture Slides

Lecture: Friday, September 21, 6-8:45pm, Chemistry (CHAN), Room 2104
Hands-on Sessions: Monday or Tuesday, (September 24 or 25), 9am-12pm or 2-5pm, Chemistry (CHAN), Room 2109

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 normally offered once during the Fall, Spring, and Summer sessions. The Linux workshop includes the following topics:
  • A brief introduction to the Linux operating system
  • logging into a Linux machine
  • basic Linux commands
  • how to create and edit files (vi and nedit)
  • how to compress/store files/directories (gzip and tar)
  • how to set up configuration files (.bashrc, .tcshrc, .cshrc, etc)
  • searching file content (grep)
  • regular expressions (wildcards)
  • input/output redirection
  • remote logins (ssh)
  • transferring files between two Linux machines (sftp/scp)

Download the October 5, 2018 Molecular Modeling Workshop Lecture Slides

Lecture: Friday, October 5, 6-9pm, Chemistry (CHAN), Room 2104
Hands-on Sessions: Monday or Tuesday, (October 8 or 9), 9am-12pm or 2-5pm, Chemistry (CHAN), Room 2109

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. 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:
  • A brief introduction to molecular modeling
  • Visualization/Rendering
  • Computational Chemistry
    • ab initio, density functional theory (DFT), semi-empirical - (brief)
    • molecular mechanics (MM)
    • molecular dynamics (MD)
    • Monte Carlo (MD)
  • Informatics
  • Illustrative applications of molecular modeling
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 16 to model small to medium sized molecules (< 300 atoms). The course is given over a 3 day period and consists of 6 lectures and 6 lab sessions. All calculations will be performed using the suite of programs in Gaussian 16 (G16) and the graphical user interface Ampac GUI (aka GaussView). Theories covered in this course include: Molecular Mechanics, Semi-Empirical, Ab Initio, Density Functional Theory. Types of calculations covered in this course: Single Point Energies, Geometry Optimization including transition states, Frequency Calculations, Intrinsic Reaction Coordinate (IRC), Excited state, solvation models, Basis Set Superposition Error (BSSE), and QM/MM Calculations.
An introduction to molecular modeling with an emphasis on quantum level calculations. Lectures will cover the basic theory behind the calcualtions and lab work will focus on the practical application of modern computational chemistry codes.

Texas A&M University
Chemistry Building (CHAN) Room 2109
College Station, TX 77842-3012


Phone: 1-979-845-9384
Fax: 1-979-845-2971