Concept
Comparison of force-field implementations
This is a table of notable computer programs implementing molecular mechanics force fields.
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Related courses (1)
CH-351: Molecular dynamics and Monte-Carlo simulation
Introduction to molecular dynamics and Monte-Carlo simulation methods.
Related lectures (18)
Classical Molecular Dynamics Simulations
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
Molecular Dynamics Simulations: Force Fields and Parameterization
Explores molecular dynamics simulations, emphasizing force fields, water models, and parameterization methods.
Atomistic Computer Modelling of Materials: Simulating and Sampling
Covers simulating and sampling in atomistic computer modelling of materials.
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Roadmap on Machine learning in electronic structure
Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi, Max David Veit
In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...
IOP Publishing Ltd2022Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable for superionic co ...
NATURE PORTFOLIO2022Atomistic Simulation of Cementitious Systems: An Insight Into Adsorption of Ions and Small Molecules Onto Portlandite and C-S-H Surfaces
AbstractCalcium-Silicate-Hydrate (C-S-H) has been studied extensively over the last few decades to gain understanding toward the underlying mechanism of different stages during cement hydration. The variable stoichiometry and nanocrystallinity of C-S-H mak ...
EPFL2022Related people (8)
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Related concepts (10)
Molecular design software
Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Abalone (molecular mechanics)
Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit (flexible SPC water model) or in implicit water models. Mainly designed to simulate the protein folding and DNA-ligand complexes in AMBER force field. 3D molecular graphics Automatic Force Field generator for bioelements: H, C, N, O Building and editing chemical structures Library of building blocks Force fields: Assisted Model Building with Energy Re
GROMACS
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 General Public License (GPL), and starting with version 4.