Laboratory for Molecular Simulation

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 ResearchCollege of ScienceCollege 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 Texas A&M University undergraduate and graduate courses by providing support for faculty that wish to incorporate molecular modeling into their course material.

BIOVIA Materials Studio Visualizer and the following modules: Conformers, Forcite Plus Parallel, 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 BIOVIA Discovery Studio Visualizer and the following modules: Analysis, Biopolymer, Catalyst Conformation, Catalyst Score, CHARMm, DMOL3 Molecular, MMFF (Merk Molecular Force Field), Protein Refine, QUANTUMm (QM/MM – DMOL3/CHARMm), Catalyst DB Build, Catalyst DB Search, Catalyst Hypothesis, Catalyst SBP, Catalyst Shape, CFF (Consistent Force-Field), De Novo Evolution, De Novo Ligand Builder, Flexible Docking, LibDock, LigandFit, LigandScore, Ludi, MCSS (Multiple Copy Simultaneous Search), MODELER, Protein Docking: ZDOCK and RDOCK, Protein Families, Protein Health, Sequence Analysis, X-ray. 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, One 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) Semichem GaussView 6 AMBER AMBER Molpro Molpro SCM ADF & ADF-GUI TK Gristmill AIMALL Professional NBO NBO7 Chemissian Chemissian Hardware: Computer Configuration LMS 17 Dell Precision T3420 workstations NVIDIA Quadro K620 GPU VICI 1088-core cluster (768 core of 16-core nodes and 320 core of 8-core nodes) VIDI 312-core cluster (Mix of 8 and 12-core nodes)

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.