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Welcome to the Laboratory for Molecular Simulation


High Performance Research Computing's 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 Arts & Sciences, College of Engineering/TEES, and College of Agriculture & Life Sciences. 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.

For more information, visit the LMS Website.

LMS Subscription Service


LMS subscription rates (FY23) for TAMU researchers range in price from $500-2000/year and $65/hr for consulting services. LMS Subscription details.

Software and Training

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

An annual subscription to the LMS gives the PI and designated researcher(s) access to the licnesed software and hardware outline below.

Company Software
Dassault Systèmes BIOVIA Materials Studio Visualizer, Conformers, Forcite Plus, Gaussian Interface, QSAR+, Reflex, VAMP, MS Pipeline Pilot Collection, Adsorption Locator, Amorphous Cell, Blends, Compass, GULP, Mesocite, Mesodyn, Sorption, Synthia, CASTEP, DFTB+, DMOL3, NMR CASTEP, ONETEP, QMERA
Dassault Systèmes BIOVIA Discovery Studio Visualizer, Analysis, Biopolymer, Catalyst (Conformation, Score DB Build, Search, Hypothesis, SBP & Shape), CHARMm, DMOL3, MMFF, Protein Refine, QUANTUMm, CFF FF, De Novo Evolution, De Novo Ligand Builder, Flexible Docking, LibDock, LigandFit, LigandScore, Ludi, MCSS, MODELER, Protein Docking: ZDOCK and RDOCK, Protein Families, Protein Health, Sequence Analysis, X-ray.
Materials Design MedeA Software MedeA Environment (includes MedeA GUI, MedeA Analysis, MedeA Builders, MedeA JobServer and TaskServer, MedeA InfoMaticA, MedeA COD GUI, MedeA LAMMPS GUI, and MedeA Forcefield).
Schrödinger Schrödinger suite of software: Maestro, CombiGlide, Glide, Liaison, Strike, QikProp, Canvas, LigPrep, BioLuminate GUI, Prime, Qsite, MacroModel, ConfGen, Jaguar, pKa Predictor, Epik, SiteMap, and PIPER.
CCG MOE: Molecular Operating Environment. A fully integrated drug discovery software package, including structure-based design, fragment-based design, pharmacophore discovery, medicinal and biologics applications, protein and antibody modeling, molecular mechanics/dynamics, cheminformatics and QSAR.
Gaussian Gaussian (09 & 16)
GaussView GaussView 6 with GMMX add-on
Molpro Molpro
TK Gristmill AIMALL Professional
Chemissian Chemissian

Click Software KB Page to find more software on HPRC clusters.


The LMS has hardware solution to fit your computational research needs.

Computer Configuration
LMS 8 Dell Precision T3420 workstations NVIDIA Quadro K620 GPU
MM 75 node 20-core x86 HPC Cluster

Click here to register for an account on the HPRC systems that host LMS software

Click here to register for an account on the LMS Computers


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

Workshops and Short Courses

All Workshops and Short Courses are offered through High Performance Research Computing:


Tel: 1-979-458-8414
Texas A&M University
Blocker/Henderson Hall
College Station, TX 77843

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