Sandia National Laboratories (SNL), also known as Sandia, is one of three research and development laboratories of the United States Department of Energy's National Nuclear Security Administration (NNSA). Headquartered in Kirtland Air Force Base in Albuquerque, New Mexico, it has a second principal facility next to Lawrence Livermore National Laboratory in Livermore, California, and a test facility in Waimea, Kauai, Hawaii. Sandia is owned by the U.S. federal government but privately managed and operated by National Technology and Engineering Solutions of Sandia, a wholly owned subsidiary of Honeywell International.
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics.
GROMACS is a molecular dynamics package mainly designed for simulations of proteins, lipids, and nucleic acids. It was originally developed in the Biophysical Chemistry department of University of Groningen, and is now maintained by contributors in universities and research centers worldwide. GROMACS is one of the fastest and most popular software packages available, and can run on central processing units (CPUs) and graphics processing units (GPUs). It is free, open-source software released under the GNU Lesser General Public License (LGPL).
Assisted Model Building with Energy Refinement (AMBER) is the name of a widely-used molecular dynamics software package originally developed by Peter Kollman's group at the University of California, San Francisco. It has also, subsequently, come to designate a family of force fields for molecular dynamics of biomolecules that can be used both within the AMBER software suite and with many modern computational platforms.
Scientific visualization is an interdisciplinary branch of science concerned with the visualization of scientific phenomena. It is also considered a subset of computer graphics, a branch of computer science. The purpose of scientific visualization is to graphically illustrate scientific data to enable scientists to understand, illustrate, and glean insight from their data. Research into how people read and misread various types of visualizations is helping to determine what types and features of visualizations are most understandable and effective in conveying information.
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project.
Tinker, previously stylized as TINKER, is a suite of computer software applications for molecular dynamics simulation. The codes provide a complete and general set of tools for molecular mechanics and molecular dynamics, with some special features for biomolecules. The core of the software is a modular set of callable routines which allow manipulating coordinates and evaluating potential energy and derivatives via straightforward means.
Computational Engineering is an emerging discipline that deals with the development and application of computational models for engineering, known as Computational Engineering Models or CEM. Computational engineering uses computers to solve engineering design problems important to a variety of industries. At this time, various different approaches are summarized under the term Computational Engineering, including using computational geometry and virtual design for engineering tasks, often coupled with a simulation-driven approach In Computational Engineering, algorithms solve mathematical and logical models that describe engineering challenges, sometimes coupled with some aspect of AI, specifically Reinforcement Learning.
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.
Desmond is a software package developed at D. E. Shaw Research to perform high-speed molecular dynamics simulations of biological systems on conventional computer clusters. The code uses novel parallel algorithms and numerical methods to achieve high performance on platforms containing multiple processors, but may also be executed on a single computer.
Metadynamics is a computer simulation method in computational physics, chemistry and biology. It is used to estimate the free energy and other state functions of a system, where ergodicity is hindered by the form of the system's energy landscape. It was first suggested by Alessandro Laio and Michele Parrinello in 2002 and is usually applied within molecular dynamics simulations. MTD closely resembles a number of newer methods such as adaptively biased molecular dynamics, adaptive reaction coordinate forces and local elevation umbrella sampling. More recently, both the original and well-tempered metadynamics were derived in the context of importance sampling and shown to be a special case of the adaptive biasing potential setting. MTD is related to the Wang–Landau sampling.
MADNESS is a high-level software environment for the solution of integral and differential equations in many dimensions using adaptive and fast harmonic analysis methods with guaranteed precision based on multiresolution analysis and separated representations .
eOn was a volunteer computing project running on the Berkeley Open Infrastructure for Network Computing (BOINC) platform, which uses theoretical chemistry techniques to solve problems in condensed matter physics and materials science. It was a project of the Institute for Computational Engineering and Sciences at the University of Texas.
Tachyon is a parallel/multiprocessor ray tracing software. It is a parallel ray tracing library for use on distributed memory parallel computers, shared memory computers, and clusters of workstations. Tachyon implements rendering features such as ambient occlusion lighting, depth-of-field focal blur, shadows, reflections, and others. It was originally developed for the Intel iPSC/860 by John Stone for his M.S. thesis at University of Missouri-Rolla. Tachyon subsequently became a more functional and complete ray tracing engine, and it is now incorporated into a number of other open source software packages such as VMD, and SageMath. Tachyon is released under a permissive license.
Goma is an open-source, parallel, and scalable multiphysics software package for modeling and simulation of real-life physical processes, with a basis in computational fluid dynamics for problems with evolving geometry. It solves problems in all branches of mechanics, including fluids, solids, and thermal analysis. Goma uses advanced numerical methods, focusing on the low-speed flow regime with coupled phenomena for manufacturing and performance applications. It also provides a flexible software development environment for specialty physics.
Multi-state modeling of biomolecules refers to a series of techniques used to represent and compute the behaviour of biological molecules or complexes that can adopt a large number of possible functional states.
Andres Jaramillo-Botero is a Colombian-American scientist and professor, working in nanoscale chemical physics, known for his contributions to first-principles based modeling, design, synthesis and characterization of nanostructured materials and devices.
PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations. It is designed to be used together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools VMD, HTMD, and OpenPathSampling.
