Welcome to the Laboratory for Molecular Simulation (LMS)
The Laboratory for Molecular Simulation (LMS) brings molecular modeling and computational
chemistry closer to the experimental scientist by offering training to both new and advanced users.
Advanced modeling software is available for researchers at Texas A&M University 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 also provides support
for faculty that wish to incorporate molecular modeling in their course material.
LMS Computer Lab located in Room 2109 Chemistry available for Courses and Research
Publications and/or presentations that result from the use of the software and/or
hardware provided by the LMS needs to include the following statement in the acknowledgments: We would like to
thank the Laboratory for Molecular Simulation at Texas A&M University for providing software(, support, and computer time).
- The LMS offers, free of charge, three types of workshops throughout the year: 1) Linux, 2) Molecular Modelling, and 3) Quantum Mechanics Short Course. For more
information please see the workshops link to the left. Most of the programs available through the LMS are only available on Linux based
machines, therefore, the Linux workshop is a pre-requisite for all other workshops.
- The LMS has 20 SUN Ultra 20 workstations, 1 dual processor SGI Octane, 3 SGI R12000 O2's, and 4 Power Mac G5's in the computer lab in room 2109 chemistry. To obtain an account you must complete the Linux
workshop or have a VERY strong background in Linux or UNIX. For information or an account on one of the LMS computers, please contact Lisa M. Pérez
- The LMS has a wide variety of molecular modelling software available. Below is a list of each program with a very brief
description of it's purpose. For detailed information please visit the program links to the left. If you are interested in obtaining access to
this software, want to test a program/module that we currently do not have a license for, or simply have questions about the software, please
contact Lisa M. Pérez.
ADF/ADF-BAND - ADF Package, by SCM is package is software for first-principles electronic structure calculations.
ADF is used by academic and industrial researchers worldwide in such diverse fields as pharmacochemistry and materials science.
AMBER - AMBER, by David Case at The Scripps Research Instititute and collaborators, is the collective name for a
suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. (IRIX, AIX, Linux, Windows, and MacOS X)
AOMix - AOMix is a user-friendly Windows software package for molecular orbital (MO) analysis and spectra simulation from results
obtained from the following software packages: ADF, GAMESS, Gaussian, HyperChem, Jaguear, MOPAC, Q-Chem, Spartan, and ZINDO. (Windows)
CHARMm - CHARMm (Chemistry at HARvard Macromolecular Mechanics) is a highly regarded
and widely used simulation package for small organic molecules, proteins, DNA, and RNA, which combines standard minimization and
dynamics capabilities with expert features including normal mode calculations, and correlation analysis. (IRIX, Linux, and Windows)
Dalton - Dalton QCP is a powerful quantum chemistry program for the calculation of
molecular properties with SCF, MP2, MCSCF or CC wave functions. (emphasis on magnetic and electric properties) (IRIX and Linux)
Discovery Studio - A user-friendly graphical molecular modelling program
developed by Accelrys Inc., that incorporates a variety of useful molecular modelling codes specifically designed for biological systems.
(Windows and Linux)
Gaussian 03 (G03) - A suite of programs to perform semi-empirical and ab initio
molecular orbital calculations on Linux/UNIX based machines (IRIX, AIX, Linux, MacOS X, and Windows)
GaussView - The GUI interface to Guassian 03. This program is used to assist the user
in setting up calculations, and to visualize results (optimized geometries, molecular orbitals, potential surfaces, vibrational modes,
etc. ) (IRIX, AIX, Linux, and Windows)
Materials Studio - A Windows based program designed by Accelrys Inc. for the material sciences.
The newest developements of the materials science modules available in cerius2 will only be found in materials studio. Many of the internal programs also run on Linux.
(Windows and Linux)
Molden - A graphical program that will allow users of a wide variety of molecular
modelling codes (including G98) to visualize their results. (IRIX, AIX, Windows, MacOS X and Linux)
MOLEOnline - MOLEOnline provides an interactive web-based tool to found and analyze molecular channels, tunnels and pores.
MOLPRO - A complete system of ab initio programs for molecular electronic
structure calculations with an emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the
multiconfiguration-reference CI, coupled cluster and associated methods. (IRIX, AIX, and Linux)
Q-Chem - A modern ab initio, electronic structure program package, capable of performing
first principles calculations on the ground and excited states of molecules. (IRIX)
Quanta - A graphical molecular modelling program that has historically been used
for life science calculations (CHARMM) and X-ray crystallography, but is currently developed with advanced tools for macromolecular X-ray
crystallographers. (IRIX and Linux)
SPOCK - A full-featured molecular graphics program developed by Dr. Jon A
Christopher while in the lab of Thomas O. Baldwin of the Department of Biochemistry & Biophysics at Texas A&M University. Spock has been
designed from the ground up to be powerful, flexible and most of all, easy to use. (IRIX)
TINKER - The TINKER molecular modeling software is a complete and general package for
molecular mechanics and dynamics, with some special features for biopolymers. TINKER has the ability to use any of several common parameter sets, such as
AMBER94/96, CHARMM27, MM2(1991), MM3(2000), OPLS-AA and OPLS-UA. (IRIX, Linux, and Windows)
- The LMS computer lab is available for use by professors who
wish to include molecular modelling in their course material. The LMS will provide the hardware, software, and training necessary for the
students and professor. To use the lab for a course, please contact Lisa M. Pérez
- Publications in peer reviewed journals result from collaborative efforts
with the LMS and through the support provided to research groups that wish to use the molecular modeling tools available through the LMS.
List of publication that have resulted from research performed in the LMS